CID 90196

Ethyl 3-(benzylamino)propanoate

Structural Information

Molecular Formula
C12H17NO2
SMILES
CCOC(=O)CCNCC1=CC=CC=C1
InChI
InChI=1S/C12H17NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
InChIKey
HCTJHQFFNDLDPF-UHFFFAOYSA-N
Compound name
ethyl 3-(benzylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

569
Patents

207.12593 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 147.7
[M+Na]+ 230.11515 153.0
[M-H]- 206.11865 150.7
[M+NH4]+ 225.15975 166.2
[M+K]+ 246.08909 151.2
[M+H-H2O]+ 190.12319 140.9
[M+HCOO]- 252.12413 172.0
[M+CH3COO]- 266.13978 188.5
[M+Na-2H]- 228.10060 153.3
[M]+ 207.12538 149.4
[M]- 207.12648 149.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe