CID 21941118

3-sulfinobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

662
Patents

185.99867 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.005946 133.8
[M+Na]+ 208.987888 141.7
[M-H]- 184.991394 135.3
[M+NH4]+ 204.032493 152.4
[M+K]+ 224.961828 139.2
[M+H-H2O]+ 168.995930 128.7
[M+HCOO]- 230.996871 149.8
[M+CH3COO]- 245.012521 173.4
[M+Na-2H]- 206.973336 135.9
[M]+ 185.99812142 134.9
[M]- 185.99921858 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

literature stripe

Patent stripe

patents stripe