CID 3071072

Beta-alanine, 3-phenyl-, 6,6-dimethylheptyl ester, hydrochloride, dl-

Structural Information

Molecular Formula
C18H29NO2
SMILES
CC(C)(C)CCCCCOC(=O)CC(C1=CC=CC=C1)N
InChI
InChI=1S/C18H29NO2/c1-18(2,3)12-8-5-9-13-21-17(20)14-16(19)15-10-6-4-7-11-15/h4,6-7,10-11,16H,5,8-9,12-14,19H2,1-3H3
InChIKey
KGQDTBYZYYJSER-UHFFFAOYSA-N
Compound name
6,6-dimethylheptyl 3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.21982 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.22710 176.1
[M+Na]+ 314.20904 179.1
[M-H]- 290.21254 177.9
[M+NH4]+ 309.25364 191.0
[M+K]+ 330.18298 176.5
[M+H-H2O]+ 274.21708 169.0
[M+HCOO]- 336.21802 195.2
[M+CH3COO]- 350.23367 206.5
[M+Na-2H]- 312.19449 176.9
[M]+ 291.21927 177.8
[M]- 291.22037 177.8
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.