CID 21252272

S-(3-oxo-3-carboxy-n-propyl)cysteine

Structural Information

Molecular Formula
C7H11NO5S
SMILES
C(CSCC(C(=O)O)N)C(=O)C(=O)O
InChI
InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)
InChIKey
MXVUEJUCBIAFCN-UHFFFAOYSA-N
Compound name
4-(2-amino-2-carboxyethyl)sulfanyl-2-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

221.0358 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.04308 148.1
[M+Na]+ 244.02502 152.2
[M+NH4]+ 239.06962 151.8
[M+K]+ 259.99896 150.1
[M-H]- 220.02852 143.3
[M+Na-2H]- 242.01047 146.0
[M]+ 221.03525 146.9
[M]- 221.03635 146.9
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

patents stripe