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

2
Patents

220.08817 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09545 150.5
[M+Na]+ 243.07739 154.0
[M-H]- 219.08089 148.2
[M+NH4]+ 238.12199 167.2
[M+K]+ 259.05133 152.2
[M+H-H2O]+ 203.08543 144.0
[M+HCOO]- 265.08637 165.7
[M+CH3COO]- 279.10202 189.8
[M+Na-2H]- 241.06284 148.8
[M]+ 220.08762 150.6
[M]- 220.08872 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