CID 16769383

4-{[2-(4-methylphenyl)-2-oxoethyl]amino}butanoic acid hydrochloride

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC1=CC=C(C=C1)C(=O)CNCCCC(=O)O
InChI
InChI=1S/C13H17NO3/c1-10-4-6-11(7-5-10)12(15)9-14-8-2-3-13(16)17/h4-7,14H,2-3,8-9H2,1H3,(H,16,17)
InChIKey
YPIVIEZLABFQCI-UHFFFAOYSA-N
Compound name
4-[[2-(4-methylphenyl)-2-oxoethyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.12085 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 154.7
[M+Na]+ 258.11007 164.3
[M+NH4]+ 253.15467 160.8
[M+K]+ 274.08401 159.2
[M-H]- 234.11357 155.2
[M+Na-2H]- 256.09552 158.9
[M]+ 235.12030 155.8
[M]- 235.12140 155.8
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.