CID 189750

3-(butylacetylamino)propionic acid

Structural Information

Molecular Formula
C9H17NO3
SMILES
CCCCN(CCC(=O)O)C(=O)C
InChI
InChI=1S/C9H17NO3/c1-3-4-6-10(8(2)11)7-5-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKey
WMAWRVIWKUQQNZ-UHFFFAOYSA-N
Compound name
3-[acetyl(butyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1046
Patents

187.12085 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.128126 144.0
[M+Na]+ 210.110068 149.1
[M-H]- 186.113574 144.0
[M+NH4]+ 205.154673 163.4
[M+K]+ 226.084008 149.6
[M+H-H2O]+ 170.118110 138.5
[M+HCOO]- 232.119051 166.0
[M+CH3COO]- 246.134701 187.1
[M+Na-2H]- 208.095516 146.0
[M]+ 187.12030142 146.6
[M]- 187.12139858 146.6
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.