CID 34229

S-(2-chloroethyl)cysteine

Structural Information

Molecular Formula
C5H10ClNO2S
SMILES
C(CCl)SCC(C(=O)O)N
InChI
InChI=1S/C5H10ClNO2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,7H2,(H,8,9)
InChIKey
STIGFNKEUDOLLO-UHFFFAOYSA-N
Compound name
2-amino-3-(2-chloroethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

4
Patents

183.01208 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.019356 135.7
[M+Na]+ 206.001298 142.1
[M-H]- 182.004804 134.2
[M+NH4]+ 201.045903 155.4
[M+K]+ 221.975238 138.8
[M+H-H2O]+ 166.009340 131.8
[M+HCOO]- 228.010281 147.2
[M+CH3COO]- 242.025931 178.1
[M+Na-2H]- 203.986746 135.8
[M]+ 183.01153142 137.4
[M]- 183.01262858 137.4
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