CID 19386788

Benzoic acid, 3,4-dimethoxy-5-(methylsulfonyl)-

Structural Information

Molecular Formula
C10H12O6S
SMILES
COC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)C)OC
InChI
InChI=1S/C10H12O6S/c1-15-7-4-6(10(11)12)5-8(9(7)16-2)17(3,13)14/h4-5H,1-3H3,(H,11,12)
InChIKey
MCRPGHQMYBCERO-UHFFFAOYSA-N
Compound name
3,4-dimethoxy-5-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

260.03546 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.042736 150.6
[M+Na]+ 283.024678 159.7
[M-H]- 259.028184 153.8
[M+NH4]+ 278.069283 167.4
[M+K]+ 298.998618 158.1
[M+H-H2O]+ 243.032720 145.1
[M+HCOO]- 305.033661 167.2
[M+CH3COO]- 319.049311 190.4
[M+Na-2H]- 281.010126 153.0
[M]+ 260.03491142 157.7
[M]- 260.03600858 157.7
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