CID 165948095

4-(chlorosulfonyl)-3-formylbenzoic acid

Structural Information

Molecular Formula
C8H5ClO5S
SMILES
C1=CC(=C(C=C1C(=O)O)C=O)S(=O)(=O)Cl
InChI
InChI=1S/C8H5ClO5S/c9-15(13,14)7-2-1-5(8(11)12)3-6(7)4-10/h1-4H,(H,11,12)
InChIKey
FSOQETJWSYJGLR-UHFFFAOYSA-N
Compound name
4-chlorosulfonyl-3-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.95462 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.96190 143.3
[M+Na]+ 270.94384 153.7
[M-H]- 246.94734 146.8
[M+NH4]+ 265.98844 161.3
[M+K]+ 286.91778 149.5
[M+H-H2O]+ 230.95188 139.5
[M+HCOO]- 292.95282 156.2
[M+CH3COO]- 306.96847 183.8
[M+Na-2H]- 268.92929 146.8
[M]+ 247.95407 149.1
[M]- 247.95517 149.1
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

No patent data available for this compound.