CID 53859

Brn 5133810

Structural Information

Molecular Formula
C13H11ClN4O2S
SMILES
CC1=NC(=C(N1CC2=CC=C(C=C2)Cl)SCC#N)[N+](=O)[O-]
InChI
InChI=1S/C13H11ClN4O2S/c1-9-16-12(18(19)20)13(21-7-6-15)17(9)8-10-2-4-11(14)5-3-10/h2-5H,7-8H2,1H3
InChIKey
HRWUEIYQEZMDBG-UHFFFAOYSA-N
Compound name
2-[3-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0291 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.03638 177.8
[M+Na]+ 345.01832 188.5
[M-H]- 321.02182 181.3
[M+NH4]+ 340.06292 190.2
[M+K]+ 360.99226 178.9
[M+H-H2O]+ 305.02636 167.4
[M+HCOO]- 367.02730 188.2
[M+CH3COO]- 381.04295 209.2
[M+Na-2H]- 343.00377 178.2
[M]+ 322.02855 175.8
[M]- 322.02965 175.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.