CID 165533518

3-acetamido-5-(methylsulfanyl)pentanoic acid

Structural Information

Molecular Formula
C8H15NO3S
SMILES
CC(=O)NC(CCSC)CC(=O)O
InChI
InChI=1S/C8H15NO3S/c1-6(10)9-7(3-4-13-2)5-8(11)12/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
QHVPFHMLDLHIMW-UHFFFAOYSA-N
Compound name
3-acetamido-5-methylsulfanylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 146.8
[M+Na]+ 228.06649 151.3
[M-H]- 204.06999 145.2
[M+NH4]+ 223.11109 164.8
[M+K]+ 244.04043 149.9
[M+H-H2O]+ 188.07453 141.0
[M+HCOO]- 250.07547 161.7
[M+CH3COO]- 264.09112 185.3
[M+Na-2H]- 226.05194 145.7
[M]+ 205.07672 148.9
[M]- 205.07782 148.9
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.