CID 3071068

Beta-alanine, 3-phenyl-, 4,4-dimethylpentyl ester, hydrochloride, dl-

Structural Information

Molecular Formula
C16H25NO2
SMILES
CC(C)(C)CCCOC(=O)CC(C1=CC=CC=C1)N
InChI
InChI=1S/C16H25NO2/c1-16(2,3)10-7-11-19-15(18)12-14(17)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12,17H2,1-3H3
InChIKey
WNGNMQDSWGQZIE-UHFFFAOYSA-N
Compound name
4,4-dimethylpentyl 3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.18854 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.195816 166.9
[M+Na]+ 286.177758 170.7
[M-H]- 262.181264 169.1
[M+NH4]+ 281.222363 182.9
[M+K]+ 302.151698 168.6
[M+H-H2O]+ 246.185800 160.1
[M+HCOO]- 308.186741 186.6
[M+CH3COO]- 322.202391 200.5
[M+Na-2H]- 284.163206 168.8
[M]+ 263.18799142 167.8
[M]- 263.18908858 167.8
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.