CID 21980019

4-bromo-2-nitrobenzene-1-thiol

Structural Information

Molecular Formula
C6H4BrNO2S
SMILES
C1=CC(=C(C=C1Br)[N+](=O)[O-])S
InChI
InChI=1S/C6H4BrNO2S/c7-4-1-2-6(11)5(3-4)8(9)10/h1-3,11H
InChIKey
AJQYWSYQGXVQBM-UHFFFAOYSA-N
Compound name
4-bromo-2-nitrobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

232.91461 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.92189 130.0
[M+Na]+ 255.90383 142.6
[M-H]- 231.90733 137.3
[M+NH4]+ 250.94843 151.7
[M+K]+ 271.87777 127.5
[M+H-H2O]+ 215.91187 134.5
[M+HCOO]- 277.91281 149.0
[M+CH3COO]- 291.92846 180.5
[M+Na-2H]- 253.88928 137.7
[M]+ 232.91406 149.4
[M]- 232.91516 149.4
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