CID 155127363

Chembl4435913

Structural Information

Molecular Formula
C18H18F3N5O2
SMILES
CC1=CC(=C2C(=C1)N(C=N2)CC3=C(C(=NC=N3)OC(F)F)C)C(=O)NCCF
InChI
InChI=1S/C18H18F3N5O2/c1-10-5-12(16(27)22-4-3-19)15-14(6-10)26(9-25-15)7-13-11(2)17(24-8-23-13)28-18(20)21/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,22,27)
InChIKey
JXFVITGQOKHEEZ-UHFFFAOYSA-N
Compound name
1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-N-(2-fluoroethyl)-6-methylbenzimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

393.14127 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14855 190.4
[M+Na]+ 416.13049 200.7
[M-H]- 392.13399 190.1
[M+NH4]+ 411.17509 199.1
[M+K]+ 432.10443 194.3
[M+H-H2O]+ 376.13853 177.2
[M+HCOO]- 438.13947 206.2
[M+CH3COO]- 452.15512 225.1
[M+Na-2H]- 414.11594 190.6
[M]+ 393.14072 192.8
[M]- 393.14182 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe