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

50
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

No literature data available for this compound.

Patent stripe

patents stripe