CID 21016

Ethyl-scc

Structural Information

Molecular Formula
C6H12N2O3S
SMILES
CCSNC(=O)CC(C(=O)O)N
InChI
InChI=1S/C6H12N2O3S/c1-2-12-8-5(9)3-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)
InChIKey
QGTLKVBLZFMYIQ-UHFFFAOYSA-N
Compound name
2-amino-4-(ethylsulfanylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

192.05687 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.06415 142.1
[M+Na]+ 215.04609 147.0
[M+NH4]+ 210.09069 147.4
[M+K]+ 231.02003 143.4
[M-H]- 191.04959 139.8
[M+Na-2H]- 213.03154 141.9
[M]+ 192.05632 141.9
[M]- 192.05742 141.9
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

No patent data available for this compound.