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]+ 206.084546 146.8
[M+Na]+ 228.066488 151.3
[M-H]- 204.069994 145.2
[M+NH4]+ 223.111093 164.8
[M+K]+ 244.040428 149.9
[M+H-H2O]+ 188.074530 141.0
[M+HCOO]- 250.075471 161.7
[M+CH3COO]- 264.091121 185.3
[M+Na-2H]- 226.051936 145.7
[M]+ 205.07672142 148.9
[M]- 205.07781858 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.