CID 7010507

Methyl (2s)-2-acetamido-4-(methylsulfanyl)butanoate

Structural Information

Molecular Formula
C8H15NO3S
SMILES
CC(=O)N[C@@H](CCSC)C(=O)OC
InChI
InChI=1S/C8H15NO3S/c1-6(10)9-7(4-5-13-3)8(11)12-2/h7H,4-5H2,1-3H3,(H,9,10)/t7-/m0/s1
InChIKey
YVMKSJIMTATAAS-ZETCQYMHSA-N
Compound name
methyl (2S)-2-acetamido-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

205.07727 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08455 146.6
[M+Na]+ 228.06649 151.6
[M-H]- 204.06999 146.6
[M+NH4]+ 223.11109 165.5
[M+K]+ 244.04043 151.2
[M+H-H2O]+ 188.07453 140.7
[M+HCOO]- 250.07547 163.1
[M+CH3COO]- 264.09112 187.2
[M+Na-2H]- 226.05194 146.0
[M]+ 205.07672 150.6
[M]- 205.07782 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

literature stripe

Patent stripe

patents stripe