CID 3038031

Carbanilic acid, 3,4-dichlorodithio-, ester with mercaptoacetic acid

Structural Information

Molecular Formula
C9H7Cl2NO2S2
SMILES
C1=CC(=C(C=C1NC(=S)SCC(=O)O)Cl)Cl
InChI
InChI=1S/C9H7Cl2NO2S2/c10-6-2-1-5(3-7(6)11)12-9(15)16-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)
InChIKey
OHONEDDQDAQYRH-UHFFFAOYSA-N
Compound name
2-[(3,4-dichlorophenyl)carbamothioylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.92953 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.93681 153.5
[M+Na]+ 317.91875 161.5
[M-H]- 293.92225 155.7
[M+NH4]+ 312.96335 170.0
[M+K]+ 333.89269 154.2
[M+H-H2O]+ 277.92679 150.4
[M+HCOO]- 339.92773 155.8
[M+CH3COO]- 353.94338 195.3
[M+Na-2H]- 315.90420 152.5
[M]+ 294.92898 157.2
[M]- 294.93008 157.2
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

patents stripe