CID 12057

Benzenesulfinic acid

Structural Information

Molecular Formula
C6H6O2S
SMILES
C1=CC=C(C=C1)S(=O)O
InChI
InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
InChIKey
JEHKKBHWRAXMCH-UHFFFAOYSA-N
Compound name
benzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

83
References

32165
Patents

142.00885 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.01613 123.8
[M+Na]+ 164.99807 132.1
[M-H]- 141.00157 126.7
[M+NH4]+ 160.04267 145.1
[M+K]+ 180.97201 129.9
[M+H-H2O]+ 125.00611 118.8
[M+HCOO]- 187.00705 142.1
[M+CH3COO]- 201.02270 167.6
[M+Na-2H]- 162.98352 128.5
[M]+ 142.00830 124.4
[M]- 142.00940 124.4
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