CID 515243

Chembl339477

Structural Information

Molecular Formula
C17H16FN3O3S
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)C(=O)C3=CC(=CC=C3)F)N=C1N
InChI
InChI=1S/C17H16FN3O3S/c1-10(2)25(23,24)21-15-9-12(6-7-14(15)20-17(21)19)16(22)11-4-3-5-13(18)8-11/h3-10H,1-2H3,(H2,19,20)
InChIKey
IVOPHRNPKBNNSV-UHFFFAOYSA-N
Compound name
(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-(3-fluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

361.08963 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09691 182.0
[M+Na]+ 384.07885 192.6
[M-H]- 360.08235 186.8
[M+NH4]+ 379.12345 195.0
[M+K]+ 400.05279 187.2
[M+H-H2O]+ 344.08689 173.7
[M+HCOO]- 406.08783 196.5
[M+CH3COO]- 420.10348 215.1
[M+Na-2H]- 382.06430 182.6
[M]+ 361.08908 186.0
[M]- 361.09018 186.0
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