CID 46846313

Chembl1234899

Structural Information

Molecular Formula
C17H14F3N3O2S
SMILES
CC1=NC2=C(N1C3=CC=C(S3)C(=O)NC4CC4)C=CC(=C2)OC(F)(F)F
InChI
InChI=1S/C17H14F3N3O2S/c1-9-21-12-8-11(25-17(18,19)20)4-5-13(12)23(9)15-7-6-14(26-15)16(24)22-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,24)
InChIKey
ACFOZQUWTKSSQQ-UHFFFAOYSA-N
Compound name
N-cyclopropyl-5-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

381.0759 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08318 175.6
[M+Na]+ 404.06512 187.8
[M-H]- 380.06862 181.8
[M+NH4]+ 399.10972 185.6
[M+K]+ 420.03906 180.8
[M+H-H2O]+ 364.07316 166.9
[M+HCOO]- 426.07410 190.8
[M+CH3COO]- 440.08975 186.2
[M+Na-2H]- 402.05057 175.3
[M]+ 381.07535 181.0
[M]- 381.07645 181.0
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