CID 7049

2-formylbenzenesulfonic acid

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

6
References

9793
Patents

185.99867 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.00595 133.4
[M+Na]+ 208.98789 143.1
[M-H]- 184.99139 136.6
[M+NH4]+ 204.03249 153.0
[M+K]+ 224.96183 140.3
[M+H-H2O]+ 168.99593 128.5
[M+HCOO]- 230.99687 151.7
[M+CH3COO]- 245.01252 173.6
[M+Na-2H]- 206.97334 139.0
[M]+ 185.99812 136.4
[M]- 185.99922 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