CID 853486

338421-10-6

Structural Information

Molecular Formula
C10H10ClNO3S
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)CSCC(=O)O
InChI
InChI=1S/C10H10ClNO3S/c11-7-2-1-3-8(4-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKey
GUJXESWTQMRFPW-UHFFFAOYSA-N
Compound name
2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.007 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.014276 152.4
[M+Na]+ 281.996218 159.4
[M-H]- 257.999724 154.8
[M+NH4]+ 277.040823 169.4
[M+K]+ 297.970158 154.7
[M+H-H2O]+ 242.004260 147.3
[M+HCOO]- 304.005201 165.3
[M+CH3COO]- 318.020851 190.8
[M+Na-2H]- 279.981666 153.6
[M]+ 259.00645142 156.0
[M]- 259.00754858 156.0
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

No patent data available for this compound.