CID 3018250

71735-21-2

Structural Information

Molecular Formula
C9H8Cl2O2S
SMILES
CC1=CC(=C(C=C1Cl)Cl)SCC(=O)O
InChI
InChI=1S/C9H8Cl2O2S/c1-5-2-8(14-4-9(12)13)7(11)3-6(5)10/h2-3H,4H2,1H3,(H,12,13)
InChIKey
VPCNIUHVMZIJDP-UHFFFAOYSA-N
Compound name
2-(2,4-dichloro-5-methylphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

249.9622 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.969476 144.3
[M+Na]+ 272.951418 154.7
[M-H]- 248.954924 147.2
[M+NH4]+ 267.996023 163.3
[M+K]+ 288.925358 148.8
[M+H-H2O]+ 232.959460 141.5
[M+HCOO]- 294.960401 152.2
[M+CH3COO]- 308.976051 188.4
[M+Na-2H]- 270.936866 144.8
[M]+ 249.96165142 150.0
[M]- 249.96274858 150.0
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