CID 3015322

26791-94-6

Structural Information

Molecular Formula
C11H12O6S
SMILES
COC1=C(C=C(C(=C1)C(=O)O)SCC(=O)O)OC
InChI
InChI=1S/C11H12O6S/c1-16-7-3-6(11(14)15)9(4-8(7)17-2)18-5-10(12)13/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
PYMSTJLTQHAJIG-UHFFFAOYSA-N
Compound name
2-(carboxymethylsulfanyl)-4,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

272.03546 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.04274 155.5
[M+Na]+ 295.02468 162.8
[M-H]- 271.02818 156.8
[M+NH4]+ 290.06928 170.8
[M+K]+ 310.99862 160.7
[M+H-H2O]+ 255.03272 149.5
[M+HCOO]- 317.03366 170.5
[M+CH3COO]- 331.04931 192.2
[M+Na-2H]- 293.01013 154.8
[M]+ 272.03491 161.6
[M]- 272.03601 161.6
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