CID 459365

S-[2-(3,5-dichloro-2-hydroxy-4-methyl-anilino)-2-oxo-ethyl] ethanethioate

Structural Information

Molecular Formula
C11H11Cl2NO3S
SMILES
CC1=C(C=C(C(=C1Cl)O)NC(=O)CSC(=O)C)Cl
InChI
InChI=1S/C11H11Cl2NO3S/c1-5-7(12)3-8(11(17)10(5)13)14-9(16)4-18-6(2)15/h3,17H,4H2,1-2H3,(H,14,16)
InChIKey
WZWNNUZVBKAHIR-UHFFFAOYSA-N
Compound name
S-[2-(3,5-dichloro-2-hydroxy-4-methylanilino)-2-oxoethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.98367 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.99095 159.9
[M+Na]+ 329.97289 169.2
[M-H]- 305.97639 162.8
[M+NH4]+ 325.01749 176.4
[M+K]+ 345.94683 163.4
[M+H-H2O]+ 289.98093 156.7
[M+HCOO]- 351.98187 167.5
[M+CH3COO]- 365.99752 201.2
[M+Na-2H]- 327.95834 158.3
[M]+ 306.98312 166.0
[M]- 306.98422 166.0
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.