CID 79325

4-formylbenzenesulfonic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

3
References

741
Patents

185.99867 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.005946 133.4
[M+Na]+ 208.987888 143.1
[M-H]- 184.991394 136.6
[M+NH4]+ 204.032493 153.0
[M+K]+ 224.961828 140.3
[M+H-H2O]+ 168.995930 128.5
[M+HCOO]- 230.996871 151.7
[M+CH3COO]- 245.012521 173.6
[M+Na-2H]- 206.973336 139.0
[M]+ 185.99812142 136.4
[M]- 185.99921858 136.4
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