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
1
Annotation Hits

0
References

351
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

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Patent stripe

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