PubChemLite - Bay 41-4109 (C18H13ClF3N3O2)

Structural Information

Molecular Formula

SMILES

CC1=C([C@@H](N=C(N1)C2=C(C=C(C=N2)F)F)C3=C(C=C(C=C3)F)Cl)C(=O)OC

InChI

InChI=1S/C18H13ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7,15H,1-2H3,(H,24,25)/t15-/m0/s1

InChIKey

FVNJBPMQWSIGJK-HNNXBMFYSA-N

Compound name

methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-methyl-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]+	396.07213	188.0
[M+Na]+	418.05407	199.8
[M-H]-	394.05757	189.4
[M+NH4]+	413.09867	195.7
[M+K]+	434.02801	191.2
[M+H-H2O]+	378.06211	175.1
[M+HCOO]-	440.06305	196.9
[M+CH3COO]-	454.07870	219.4
[M+Na-2H]-	416.03952	186.4
[M]+	395.06430	187.4
[M]-	395.06540	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.07213

188.0

[M+Na]+

418.05407

199.8

[M-H]-

394.05757

189.4

[M+NH4]+

413.09867

195.7

[M+K]+

434.02801

191.2

[M+H-H2O]+

378.06211

175.1

[M+HCOO]-

440.06305

196.9

[M+CH3COO]-

454.07870

219.4

[M+Na-2H]-

416.03952

186.4

[M]+

395.06430

187.4

[M]-

395.06540

187.4

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

Bay 41-4109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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