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 147.3
[M+Na]+ 244.02502 151.2
[M-H]- 220.02852 143.7
[M+NH4]+ 239.06962 163.1
[M+K]+ 259.99896 149.8
[M+H-H2O]+ 204.03306 141.5
[M+HCOO]- 266.03400 160.0
[M+CH3COO]- 280.04965 184.4
[M+Na-2H]- 242.01047 144.3
[M]+ 221.03525 147.7
[M]- 221.03635 147.7
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