CID 14843113

906331-11-1

Structural Information

Molecular Formula
C8H16N2O3S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)CCN
InChI
InChI=1S/C8H16N2O3S/c1-14-5-3-6(8(12)13)10-7(11)2-4-9/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKey
JQGNRGAVNWMYLS-LURJTMIESA-N
Compound name
(2S)-2-(3-aminopropanoylamino)-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

220.08817 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.095446 150.5
[M+Na]+ 243.077388 154.0
[M-H]- 219.080894 148.2
[M+NH4]+ 238.121993 167.2
[M+K]+ 259.051328 152.2
[M+H-H2O]+ 203.085430 144.0
[M+HCOO]- 265.086371 165.7
[M+CH3COO]- 279.102021 189.8
[M+Na-2H]- 241.062836 148.8
[M]+ 220.08762142 150.6
[M]- 220.08871858 150.6
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