CID 16777525

5-(chlorosulfonyl)-2,4-dimethylbenzoic acid

Structural Information

Molecular Formula
C9H9ClO4S
SMILES
CC1=CC(=C(C=C1C(=O)O)S(=O)(=O)Cl)C
InChI
InChI=1S/C9H9ClO4S/c1-5-3-6(2)8(15(10,13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
FFRJDYMIRFLOCU-UHFFFAOYSA-N
Compound name
5-chlorosulfonyl-2,4-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

247.99101 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.998286 144.8
[M+Na]+ 270.980228 155.5
[M-H]- 246.983734 148.5
[M+NH4]+ 266.024833 163.3
[M+K]+ 286.954168 151.2
[M+H-H2O]+ 230.988270 141.2
[M+HCOO]- 292.989211 156.9
[M+CH3COO]- 307.004861 186.8
[M+Na-2H]- 268.965676 147.0
[M]+ 247.99046142 150.6
[M]- 247.99155858 150.6
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