CID 11120212

475977-80-1

Structural Information

Molecular Formula
C14H10FN3O2S
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC3=C(C=CC=C3F)[N+](=O)[O-]
InChI
InChI=1S/C14H10FN3O2S/c15-10-4-3-7-13(18(19)20)9(10)8-21-14-16-11-5-1-2-6-12(11)17-14/h1-7H,8H2,(H,16,17)
InChIKey
UMIAYXUIISECRC-UHFFFAOYSA-N
Compound name
2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.0478 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.05508 161.7
[M+Na]+ 326.03702 171.3
[M-H]- 302.04052 165.3
[M+NH4]+ 321.08162 176.1
[M+K]+ 342.01096 160.6
[M+H-H2O]+ 286.04506 157.5
[M+HCOO]- 348.04600 179.0
[M+CH3COO]- 362.06165 193.3
[M+Na-2H]- 324.02247 167.2
[M]+ 303.04725 161.7
[M]- 303.04835 161.7
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

No patent data available for this compound.