CID 15809

4-nitrothiophenol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

63
References

4339
Patents

155.0041 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.01138 124.8
[M+Na]+ 177.99332 138.7
[M+NH4]+ 173.03792 134.7
[M+K]+ 193.96726 133.1
[M-H]- 153.99682 129.0
[M+Na-2H]- 175.97877 132.2
[M]+ 155.00355 128.4
[M]- 155.00465 128.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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