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

139
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 150.7
[M+Na]+ 270.98023 162.8
[M+NH4]+ 266.02483 157.6
[M+K]+ 286.95417 156.5
[M-H]- 246.98373 150.2
[M+Na-2H]- 268.96568 154.7
[M]+ 247.99046 152.9
[M]- 247.99156 152.9
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