CID 22597697

4-methoxy-3-(methylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C9H10O5S
SMILES
COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C9H10O5S/c1-14-7-4-3-6(9(10)11)5-8(7)15(2,12)13/h3-5H,1-2H3,(H,10,11)
InChIKey
WLGCLZOXUFWRFJ-UHFFFAOYSA-N
Compound name
4-methoxy-3-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

230.02489 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.03217 144.2
[M+Na]+ 253.01411 153.2
[M-H]- 229.01761 147.3
[M+NH4]+ 248.05871 162.1
[M+K]+ 268.98805 151.1
[M+H-H2O]+ 213.02215 138.9
[M+HCOO]- 275.02309 160.9
[M+CH3COO]- 289.03874 183.9
[M+Na-2H]- 250.99956 147.4
[M]+ 230.02434 149.1
[M]- 230.02544 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

patents stripe