CID 170840

2-methoxy-5-(methylsulfonyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

373
Patents

230.02489 Da
Monoisotopic Mass

0.4
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

literature stripe

Patent stripe

patents stripe