CID 3023060

((4-chloro-2,5-dimethoxyphenyl)thio)acetic acid

Structural Information

Molecular Formula
C10H11ClO4S
SMILES
COC1=CC(=C(C=C1Cl)OC)SCC(=O)O
InChI
InChI=1S/C10H11ClO4S/c1-14-7-4-9(16-5-10(12)13)8(15-2)3-6(7)11/h3-4H,5H2,1-2H3,(H,12,13)
InChIKey
VRRGRVBJGRIZGA-UHFFFAOYSA-N
Compound name
2-(4-chloro-2,5-dimethoxyphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.00665 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.013926 150.1
[M+Na]+ 284.995868 159.6
[M-H]- 260.999374 153.3
[M+NH4]+ 280.040473 168.1
[M+K]+ 300.969808 155.8
[M+H-H2O]+ 245.003910 145.7
[M+HCOO]- 307.004851 163.1
[M+CH3COO]- 321.020501 190.9
[M+Na-2H]- 282.981316 151.0
[M]+ 262.00610142 158.2
[M]- 262.00719858 158.2
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

No patent data available for this compound.