CID 725038

95735-63-0

Structural Information

Molecular Formula
C10H12O4S
SMILES
COC1=C(C=C(C=C1)SCC(=O)O)OC
InChI
InChI=1S/C10H12O4S/c1-13-8-4-3-7(5-9(8)14-2)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey
ANVXBTSSFGHHBD-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

228.04562 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05290 146.6
[M+Na]+ 251.03484 154.6
[M-H]- 227.03834 149.4
[M+NH4]+ 246.07944 164.7
[M+K]+ 267.00878 152.5
[M+H-H2O]+ 211.04288 140.7
[M+HCOO]- 273.04382 164.1
[M+CH3COO]- 287.05947 185.9
[M+Na-2H]- 249.02029 148.3
[M]+ 228.04507 152.4
[M]- 228.04617 152.4
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