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

11
Patents

188.96513 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.97241 131.5
[M+Na]+ 211.95435 141.0
[M-H]- 187.95785 136.0
[M+NH4]+ 206.99895 152.0
[M+K]+ 227.92829 133.4
[M+H-H2O]+ 171.96239 132.0
[M+HCOO]- 233.96333 148.1
[M+CH3COO]- 247.97898 173.6
[M+Na-2H]- 209.93980 136.9
[M]+ 188.96458 133.5
[M]- 188.96568 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