CID 364604

Nsc631132

Structural Information

Molecular Formula
C11H7ClFN5O2S
SMILES
CN1C=NC(=C1SC2=NC3=CC(=C(C=C3N2)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C11H7ClFN5O2S/c1-17-4-14-9(18(19)20)10(17)21-11-15-7-2-5(12)6(13)3-8(7)16-11/h2-4H,1H3,(H,15,16)
InChIKey
OFMFRGVLOPNLFM-UHFFFAOYSA-N
Compound name
5-chloro-6-fluoro-2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.9993 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.00658 166.1
[M+Na]+ 349.98852 178.7
[M-H]- 325.99202 168.5
[M+NH4]+ 345.03312 180.0
[M+K]+ 365.96246 168.2
[M+H-H2O]+ 309.99656 162.8
[M+HCOO]- 371.99750 177.8
[M+CH3COO]- 386.01315 196.2
[M+Na-2H]- 347.97397 168.6
[M]+ 326.99875 169.3
[M]- 326.99985 169.3
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

No patent data available for this compound.