CID 15112903

17624-81-6

Structural Information

Molecular Formula
C7H6O4S
SMILES
C1=CC(=CC=C1C(=O)O)S(=O)O
InChI
InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)
InChIKey
NQDSVALAUVWDQL-UHFFFAOYSA-N
Compound name
4-sulfinobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

185.99867 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.00595 135.2
[M+Na]+ 208.98789 145.6
[M+NH4]+ 204.03249 142.1
[M+K]+ 224.96183 140.3
[M-H]- 184.99139 134.8
[M+Na-2H]- 206.97334 139.3
[M]+ 185.99812 136.7
[M]- 185.99922 136.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe