CID 139598106

Ns00050332

Structural Information

Molecular Formula
C7H14N2O4S
SMILES
C(CS)[C@H](C(=O)O)NCC(C(=O)O)N
InChI
InChI=1S/C7H14N2O4S/c8-4(6(10)11)3-9-5(1-2-14)7(12)13/h4-5,9,14H,1-3,8H2,(H,10,11)(H,12,13)/t4?,5-/m1/s1
InChIKey
YWUZXGLTKKSBCB-BRJRFNKRSA-N
Compound name
(2R)-2-[(2-amino-2-carboxyethyl)amino]-4-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.06743 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.074706 149.1
[M+Na]+ 245.056648 152.0
[M-H]- 221.060154 145.4
[M+NH4]+ 240.101253 164.6
[M+K]+ 261.030588 150.6
[M+H-H2O]+ 205.064690 142.8
[M+HCOO]- 267.065631 162.2
[M+CH3COO]- 281.081281 188.4
[M+Na-2H]- 243.042096 146.4
[M]+ 222.06688142 147.8
[M]- 222.06797858 147.8
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.