CID 71437047

Mfcd09838571

Structural Information

Molecular Formula
C7H14N2O3S
SMILES
CC(=O)NCSCC(C(=O)OC)N
InChI
InChI=1S/C7H14N2O3S/c1-5(10)9-4-13-3-6(8)7(11)12-2/h6H,3-4,8H2,1-2H3,(H,9,10)
InChIKey
NRTHUBCCPNZHNC-UHFFFAOYSA-N
Compound name
methyl 3-(acetamidomethylsulfanyl)-2-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.07251 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.079786 146.2
[M+Na]+ 229.061728 150.7
[M-H]- 205.065234 145.6
[M+NH4]+ 224.106333 164.3
[M+K]+ 245.035668 150.0
[M+H-H2O]+ 189.069770 139.8
[M+HCOO]- 251.070711 163.3
[M+CH3COO]- 265.086361 188.6
[M+Na-2H]- 227.047176 145.4
[M]+ 206.07196142 147.9
[M]- 206.07305858 147.9
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.