CID 14254476

2-chloro-3-methyl-4-(methylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C9H9ClO4S
SMILES
CC1=C(C=CC(=C1Cl)C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C9H9ClO4S/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
RRFGGUXLGOVPOP-UHFFFAOYSA-N
Compound name
2-chloro-3-methyl-4-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

153
Patents

247.99101 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.99829 144.8
[M+Na]+ 270.98023 155.5
[M-H]- 246.98373 148.5
[M+NH4]+ 266.02483 163.3
[M+K]+ 286.95417 151.2
[M+H-H2O]+ 230.98827 141.2
[M+HCOO]- 292.98921 156.9
[M+CH3COO]- 307.00486 186.8
[M+Na-2H]- 268.96568 147.0
[M]+ 247.99046 150.6
[M]- 247.99156 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