CID 493273

2-[(6-fluoro-2-nitrophenyl)methylthio]-6-methylbenzimidazole

Structural Information

Molecular Formula
C15H12FN3O2S
SMILES
CC1=CC2=C(C=C1)N=C(N2)SCC3=C(C=CC=C3F)[N+](=O)[O-]
InChI
InChI=1S/C15H12FN3O2S/c1-9-5-6-12-13(7-9)18-15(17-12)22-8-10-11(16)3-2-4-14(10)19(20)21/h2-7H,8H2,1H3,(H,17,18)
InChIKey
HMNUYFKDXPTUJU-UHFFFAOYSA-N
Compound name
2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-6-methyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.06342 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07070 166.8
[M+Na]+ 340.05264 176.8
[M-H]- 316.05614 170.6
[M+NH4]+ 335.09724 180.9
[M+K]+ 356.02658 165.8
[M+H-H2O]+ 300.06068 162.7
[M+HCOO]- 362.06162 183.7
[M+CH3COO]- 376.07727 197.4
[M+Na-2H]- 338.03809 171.2
[M]+ 317.06287 167.5
[M]- 317.06397 167.5
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.