CID 21120873

N-acetyl-s-(2,3,4-trichlorophenyl)-l-cysteine

Structural Information

Molecular Formula
C11H10Cl3NO3S
SMILES
CC(=O)NC(CSC1=C(C(=C(C=C1)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C11H10Cl3NO3S/c1-5(16)15-7(11(17)18)4-19-8-3-2-6(12)9(13)10(8)14/h2-3,7H,4H2,1H3,(H,15,16)(H,17,18)
InChIKey
JFQGMKRTFJWXKJ-UHFFFAOYSA-N
Compound name
2-acetamido-3-(2,3,4-trichlorophenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.9447 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.95198 163.2
[M+Na]+ 363.93392 171.2
[M-H]- 339.93742 164.9
[M+NH4]+ 358.97852 178.0
[M+K]+ 379.90786 165.2
[M+H-H2O]+ 323.94196 161.0
[M+HCOO]- 385.94290 164.9
[M+CH3COO]- 399.95855 206.4
[M+Na-2H]- 361.91937 160.7
[M]+ 340.94415 168.7
[M]- 340.94525 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.