PubChemLite - Ethyl (4r)-4-(2-bromo-4-fluoro-phenyl)-6-[(2-methylmorpholin-4-yl)methyl]-2-thiazol-2-yl-1,4-dihydropyrimidine-5-carboxylate (C22H24BrFN4O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=N[C@H]1C2=C(C=C(C=C2)F)Br)C3=NC=CS3)CN4CCOC(C4)C

InChI

InChI=1S/C22H24BrFN4O3S/c1-3-30-22(29)18-17(12-28-7-8-31-13(2)11-28)26-20(21-25-6-9-32-21)27-19(18)15-5-4-14(24)10-16(15)23/h4-6,9-10,13,19H,3,7-8,11-12H2,1-2H3,(H,26,27)/t13?,19-/m0/s1

InChIKey

JMYSMRLKMAHHPY-YFKXAPIDSA-N

Compound name

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	523.08095	206.7
[M+Na]+	545.06289	216.1
[M-H]-	521.06639	214.8
[M+NH4]+	540.10749	212.3
[M+K]+	561.03683	203.4
[M+H-H2O]+	505.07093	203.2
[M+HCOO]-	567.07187	211.5
[M+CH3COO]-	581.08752	215.1
[M+Na-2H]-	543.04834	202.6
[M]+	522.07312	224.7
[M]-	522.07422	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.08095

206.7

[M+Na]+

545.06289

216.1

[M-H]-

521.06639

214.8

[M+NH4]+

540.10749

212.3

[M+K]+

561.03683

203.4

[M+H-H2O]+

505.07093

203.2

[M+HCOO]-

567.07187

211.5

[M+CH3COO]-

581.08752

215.1

[M+Na-2H]-

543.04834

202.6

[M]+

522.07312

224.7

[M]-

522.07422

224.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ethyl (4r)-4-(2-bromo-4-fluoro-phenyl)-6-[(2-methylmorpholin-4-yl)methyl]-2-thiazol-2-yl-1,4-dihydropyrimidine-5-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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