CID 46937082

S-[3-(3,4-dichlorophenyl)-3-oxopropyl]-l-cysteine

Structural Information

Molecular Formula
C12H13Cl2NO3S
SMILES
C1=CC(=C(C=C1C(=O)CCSC[C@@H](C(=O)O)N)Cl)Cl
InChI
InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/t10-/m0/s1
InChIKey
WBRMJWLALJKZJY-JTQLQIEISA-N
Compound name
(2R)-2-amino-3-[3-(3,4-dichlorophenyl)-3-oxopropyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

320.99933 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.00661 164.5
[M+Na]+ 343.98855 171.3
[M-H]- 319.99205 166.0
[M+NH4]+ 339.03315 179.4
[M+K]+ 359.96249 165.2
[M+H-H2O]+ 303.99659 160.7
[M+HCOO]- 365.99753 170.3
[M+CH3COO]- 380.01318 203.3
[M+Na-2H]- 341.97400 161.7
[M]+ 320.99878 168.9
[M]- 320.99988 168.9
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

patents stripe