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

36
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 133.8
[M+Na]+ 208.98789 141.7
[M-H]- 184.99139 135.3
[M+NH4]+ 204.03249 152.4
[M+K]+ 224.96183 139.2
[M+H-H2O]+ 168.99593 128.7
[M+HCOO]- 230.99687 149.8
[M+CH3COO]- 245.01252 173.4
[M+Na-2H]- 206.97334 135.9
[M]+ 185.99812 134.9
[M]- 185.99922 134.9
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