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]+ 221.095446 150.6
[M+Na]+ 243.077388 154.7
[M-H]- 219.080894 149.9
[M+NH4]+ 238.121993 168.2
[M+K]+ 259.051328 153.8
[M+H-H2O]+ 203.085430 144.0
[M+HCOO]- 265.086371 167.4
[M+CH3COO]- 279.102021 191.6
[M+Na-2H]- 241.062836 149.4
[M]+ 220.08762142 152.7
[M]- 220.08871858 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.