CID 113071

Jha0t3ptf3

Structural Information

Molecular Formula
C11H12ClNO3S
SMILES
CC1=CC(=C(C=C1Cl)NC(=O)CSC(=O)C)O
InChI
InChI=1S/C11H12ClNO3S/c1-6-3-10(15)9(4-8(6)12)13-11(16)5-17-7(2)14/h3-4,15H,5H2,1-2H3,(H,13,16)
InChIKey
MRMIFRUIXQBIGV-UHFFFAOYSA-N
Compound name
S-[2-(5-chloro-2-hydroxy-4-methylanilino)-2-oxoethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.02264 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.02992 156.1
[M+Na]+ 296.01186 164.4
[M-H]- 272.01536 159.1
[M+NH4]+ 291.05646 173.2
[M+K]+ 311.98580 159.6
[M+H-H2O]+ 256.01990 151.4
[M+HCOO]- 318.02084 168.6
[M+CH3COO]- 332.03649 195.6
[M+Na-2H]- 293.99731 155.5
[M]+ 273.02209 160.8
[M]- 273.02319 160.8
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.