CID 21650626

2-chloro-3-nitrobenzene-1-thiol

Structural Information

Molecular Formula
C6H4ClNO2S
SMILES
C1=CC(=C(C(=C1)S)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H4ClNO2S/c7-6-4(8(9)10)2-1-3-5(6)11/h1-3,11H
InChIKey
PCMIOFZRWHQJRX-UHFFFAOYSA-N
Compound name
2-chloro-3-nitrobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

188.96513 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.972406 131.5
[M+Na]+ 211.954348 141.0
[M-H]- 187.957854 136.0
[M+NH4]+ 206.998953 152.0
[M+K]+ 227.928288 133.4
[M+H-H2O]+ 171.962390 132.0
[M+HCOO]- 233.963331 148.1
[M+CH3COO]- 247.978981 173.6
[M+Na-2H]- 209.939796 136.9
[M]+ 188.96458142 133.5
[M]- 188.96567858 133.5
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

patents stripe