PubChemLite - Chembl4558205 (C18H17F4N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(N=CN=C1OC(F)F)CN2C=NC3=C(C=C(C=C32)OC)C(=O)NCC(F)F

InChI

InChI=1S/C18H17F4N5O3/c1-9-12(24-7-25-17(9)30-18(21)22)6-27-8-26-15-11(16(28)23-5-14(19)20)3-10(29-2)4-13(15)27/h3-4,7-8,14,18H,5-6H2,1-2H3,(H,23,28)

InChIKey

VAGUTCVSYFZGHO-UHFFFAOYSA-N

Compound name

N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide

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]+	428.13402	194.7
[M+Na]+	450.11596	204.5
[M-H]-	426.11946	193.3
[M+NH4]+	445.16056	201.8
[M+K]+	466.08990	199.0
[M+H-H2O]+	410.12400	180.7
[M+HCOO]-	472.12494	208.7
[M+CH3COO]-	486.14059	230.8
[M+Na-2H]-	448.10141	193.6
[M]+	427.12619	196.9
[M]-	427.12729	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.13402

194.7

[M+Na]+

450.11596

204.5

[M-H]-

426.11946

193.3

[M+NH4]+

445.16056

201.8

[M+K]+

466.08990

199.0

[M+H-H2O]+

410.12400

180.7

[M+HCOO]-

472.12494

208.7

[M+CH3COO]-

486.14059

230.8

[M+Na-2H]-

448.10141

193.6

[M]+

427.12619

196.9

[M]-

427.12729

196.9

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

Chembl4558205

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe