CID 155127247

Chembl4460115

Structural Information

Molecular Formula
C19H22F2N6O
SMILES
CC1=CC(=C2C(=C1)N(C=N2)CC3=C(C(=NC=N3)N(C)C)C)C(=O)NCC(F)F
InChI
InChI=1S/C19H22F2N6O/c1-11-5-13(19(28)22-7-16(20)21)17-15(6-11)27(10-25-17)8-14-12(2)18(26(3)4)24-9-23-14/h5-6,9-10,16H,7-8H2,1-4H3,(H,22,28)
InChIKey
QYURHSZVIBUWGH-UHFFFAOYSA-N
Compound name
N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methylpyrimidin-4-yl]methyl]-6-methylbenzimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

388.1823 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.18958 193.0
[M+Na]+ 411.17152 202.3
[M-H]- 387.17502 195.5
[M+NH4]+ 406.21612 202.5
[M+K]+ 427.14546 197.0
[M+H-H2O]+ 371.17956 180.5
[M+HCOO]- 433.18050 211.1
[M+CH3COO]- 447.19615 231.6
[M+Na-2H]- 409.15697 193.4
[M]+ 388.18175 196.2
[M]- 388.18285 196.2
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