CID 155126873

Chembl4466346

Structural Information

Molecular Formula
C19H22F2N6O2
SMILES
CC1=C(N=CN=C1N(C)C)CN2C=NC3=C(C=C(C=C32)OC)C(=O)NCC(F)F
InChI
InChI=1S/C19H22F2N6O2/c1-11-14(23-9-24-18(11)26(2)3)8-27-10-25-17-13(19(28)22-7-16(20)21)5-12(29-4)6-15(17)27/h5-6,9-10,16H,7-8H2,1-4H3,(H,22,28)
InChIKey
CQRFRGFDQOETGM-UHFFFAOYSA-N
Compound name
N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

404.17722 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.18450 195.5
[M+Na]+ 427.16644 204.5
[M-H]- 403.16994 198.0
[M+NH4]+ 422.21104 204.1
[M+K]+ 443.14038 199.9
[M+H-H2O]+ 387.17448 182.7
[M+HCOO]- 449.17542 213.7
[M+CH3COO]- 463.19107 233.7
[M+Na-2H]- 425.15189 196.0
[M]+ 404.17667 199.9
[M]- 404.17777 199.9
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