CID 142657211

Ns00117227

Structural Information

Molecular Formula
C17H16FN3O3S
SMILES
C1CC1COC2=CC(=NC=C2)CS(=O)(=O)C3=NC4=C(N3)C=C(C=C4)F
InChI
InChI=1S/C17H16FN3O3S/c18-12-3-4-15-16(7-12)21-17(20-15)25(22,23)10-13-8-14(5-6-19-13)24-9-11-1-2-11/h3-8,11H,1-2,9-10H2,(H,20,21)
InChIKey
FOTFMGNDPAPMPD-UHFFFAOYSA-N
Compound name
2-[[4-(cyclopropylmethoxy)-2-pyridinyl]methylsulfonyl]-6-fluoro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

361.08963 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.096906 183.1
[M+Na]+ 384.078848 195.3
[M-H]- 360.082354 188.4
[M+NH4]+ 379.123453 189.9
[M+K]+ 400.052788 187.2
[M+H-H2O]+ 344.086890 174.3
[M+HCOO]- 406.087831 197.2
[M+CH3COO]- 420.103481 192.8
[M+Na-2H]- 382.064296 185.7
[M]+ 361.08908142 189.3
[M]- 361.09017858 189.3
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