CID 155127162

Chembl4517576

Structural Information

Molecular Formula
C19H23FN6O
SMILES
CC1=CC(=C2C(=C1)N(C=N2)CC3=C(C(=NC=N3)N(C)C)C)C(=O)NCCF
InChI
InChI=1S/C19H23FN6O/c1-12-7-14(19(27)21-6-5-20)17-16(8-12)26(11-24-17)9-15-13(2)18(25(3)4)23-10-22-15/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
InChIKey
ZZEHWZFHIGFMIC-UHFFFAOYSA-N
Compound name
1-[[6-(dimethylamino)-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

370.19174 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.19902 190.7
[M+Na]+ 393.18096 200.3
[M-H]- 369.18446 194.4
[M+NH4]+ 388.22556 201.0
[M+K]+ 409.15490 194.9
[M+H-H2O]+ 353.18900 178.8
[M+HCOO]- 415.18994 210.8
[M+CH3COO]- 429.20559 228.1
[M+Na-2H]- 391.16641 192.6
[M]+ 370.19119 195.4
[M]- 370.19229 195.4
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