CID 16750083

N-(3-mercaptopropanoyl)-d-alanine

Structural Information

Molecular Formula
C6H11NO3S
SMILES
C[C@H](C(=O)O)NC(=O)CCS
InChI
InChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
InChIKey
JIAFOCJABIEPNM-SCSAIBSYSA-N
Compound name
(2R)-2-(3-sulfanylpropanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

177.04596 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.053236 137.8
[M+Na]+ 200.035178 143.2
[M-H]- 176.038684 136.7
[M+NH4]+ 195.079783 157.0
[M+K]+ 216.009118 142.3
[M+H-H2O]+ 160.043220 132.5
[M+HCOO]- 222.044161 153.4
[M+CH3COO]- 236.059811 179.3
[M+Na-2H]- 198.020626 137.7
[M]+ 177.04541142 139.2
[M]- 177.04650858 139.2
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