CID 243576

3-nitrobenzene-1-thiol

Structural Information

Molecular Formula
C6H5NO2S
SMILES
C1=CC(=CC(=C1)S)[N+](=O)[O-]
InChI
InChI=1S/C6H5NO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H
InChIKey
HBCSOCHVMJKLLO-UHFFFAOYSA-N
Compound name
3-nitrobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

451
Patents

155.0041 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.011376 125.6
[M+Na]+ 177.993318 134.0
[M-H]- 153.996824 130.1
[M+NH4]+ 173.037923 146.5
[M+K]+ 193.967258 128.0
[M+H-H2O]+ 138.001360 124.8
[M+HCOO]- 200.002301 146.9
[M+CH3COO]- 214.017951 168.6
[M+Na-2H]- 175.978766 132.1
[M]+ 155.00355142 125.4
[M]- 155.00464858 125.4
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

patents stripe