CID 22691955

58173-47-0

Structural Information

Molecular Formula
C8H16N2O3S
SMILES
COC(=O)CNC(=O)[C@H](CCSC)N
InChI
InChI=1S/C8H16N2O3S/c1-13-7(11)5-10-8(12)6(9)3-4-14-2/h6H,3-5,9H2,1-2H3,(H,10,12)/t6-/m0/s1
InChIKey
HFNFKWJGQHABOP-LURJTMIESA-N
Compound name
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.08817 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09545 150.6
[M+Na]+ 243.07739 154.7
[M-H]- 219.08089 149.9
[M+NH4]+ 238.12199 168.2
[M+K]+ 259.05133 153.8
[M+H-H2O]+ 203.08543 144.0
[M+HCOO]- 265.08637 167.4
[M+CH3COO]- 279.10202 191.6
[M+Na-2H]- 241.06284 149.4
[M]+ 220.08762 152.6
[M]- 220.08872 152.7
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.