CID 423871

Methyl 3-(n-benzylamino)propionate

Structural Information

Molecular Formula
C11H15NO2
SMILES
COC(=O)CCNCC1=CC=CC=C1
InChI
InChI=1S/C11H15NO2/c1-14-11(13)7-8-12-9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
InChIKey
MVZIUHUSHIYYGP-UHFFFAOYSA-N
Compound name
methyl 3-(benzylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

193.11028 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.117556 143.1
[M+Na]+ 216.099498 148.8
[M-H]- 192.103004 146.3
[M+NH4]+ 211.144103 162.1
[M+K]+ 232.073438 147.2
[M+H-H2O]+ 176.107540 136.5
[M+HCOO]- 238.108481 167.7
[M+CH3COO]- 252.124131 185.5
[M+Na-2H]- 214.084946 149.2
[M]+ 193.10973142 144.4
[M]- 193.11082858 144.4
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