CID 3038029

Carbanilic acid, p-chlorodithio-, ester with mercaptoacetic acid

Structural Information

Molecular Formula
C9H8ClNO2S2
SMILES
C1=CC(=CC=C1NC(=S)SCC(=O)O)Cl
InChI
InChI=1S/C9H8ClNO2S2/c10-6-1-3-7(4-2-6)11-9(14)15-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
InChIKey
RRWGCLVEOLUMRC-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)carbamothioylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.9685 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.97578 152.9
[M+Na]+ 283.95772 163.0
[M+NH4]+ 279.00232 160.9
[M+K]+ 299.93166 153.8
[M-H]- 259.96122 154.3
[M+Na-2H]- 281.94317 157.0
[M]+ 260.96795 155.7
[M]- 260.96905 155.7
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

No patent data available for this compound.