CID 7371

Benzenesulfonic acid

Structural Information

Molecular Formula
C6H6O3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
InChIKey
SRSXLGNVWSONIS-UHFFFAOYSA-N
Compound name
benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

295
References

99566
Patents

158.00377 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.01105 127.4
[M+Na]+ 180.99299 136.5
[M-H]- 156.99649 130.4
[M+NH4]+ 176.03759 148.0
[M+K]+ 196.96693 134.1
[M+H-H2O]+ 141.00103 122.6
[M+HCOO]- 203.00197 145.7
[M+CH3COO]- 217.01762 168.2
[M+Na-2H]- 178.97844 133.9
[M]+ 158.00322 128.9
[M]- 158.00432 128.9
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