CID 7205

Red 3b acid

Structural Information

Molecular Formula
C9H9ClO2S
SMILES
CC1=C(C=CC(=C1)Cl)SCC(=O)O
InChI
InChI=1S/C9H9ClO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
GREQGIILILTWOH-UHFFFAOYSA-N
Compound name
2-(4-chloro-2-methylphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

10
Patents

216.00117 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.00845 140.3
[M+Na]+ 238.99039 149.7
[M-H]- 214.99389 143.4
[M+NH4]+ 234.03499 160.1
[M+K]+ 254.96433 145.0
[M+H-H2O]+ 198.99843 136.3
[M+HCOO]- 260.99937 153.2
[M+CH3COO]- 275.01502 182.6
[M+Na-2H]- 236.97584 142.0
[M]+ 216.00062 144.7
[M]- 216.00172 144.7
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