PubChemLite - Morphothiadin (C21H22BrFN4O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=NC1C2=C(C=C(C=C2)F)Br)C3=NC=CS3)CN4CCOCC4

InChI

InChI=1S/C21H22BrFN4O3S/c1-2-30-21(28)17-16(12-27-6-8-29-9-7-27)25-19(20-24-5-10-31-20)26-18(17)14-4-3-13(23)11-15(14)22/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,25,26)

InChIKey

SQGRDKSRFFUBBU-UHFFFAOYSA-N

Compound name

ethyl 4-(2-bromo-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-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]+	509.06528	201.7
[M+Na]+	531.04722	210.8
[M-H]-	507.05072	209.7
[M+NH4]+	526.09182	207.6
[M+K]+	547.02116	198.4
[M+H-H2O]+	491.05526	198.3
[M+HCOO]-	553.05620	207.0
[M+CH3COO]-	567.07185	210.3
[M+Na-2H]-	529.03267	198.8
[M]+	508.05745	219.1
[M]-	508.05855	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.06528

201.7

[M+Na]+

531.04722

210.8

[M-H]-

507.05072

209.7

[M+NH4]+

526.09182

207.6

[M+K]+

547.02116

198.4

[M+H-H2O]+

491.05526

198.3

[M+HCOO]-

553.05620

207.0

[M+CH3COO]-

567.07185

210.3

[M+Na-2H]-

529.03267

198.8

[M]+

508.05745

219.1

[M]-

508.05855

219.1

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

Morphothiadin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe