CID 39989

Methyl 3-(2-(benzylmethylamino)ethyl)benzoate hydrochloride

Structural Information

Molecular Formula
C18H21NO2
SMILES
CN(CCC1=CC(=CC=C1)C(=O)OC)CC2=CC=CC=C2
InChI
InChI=1S/C18H21NO2/c1-19(14-16-7-4-3-5-8-16)12-11-15-9-6-10-17(13-15)18(20)21-2/h3-10,13H,11-12,14H2,1-2H3
InChIKey
IGJQEMHBYKNIQR-UHFFFAOYSA-N
Compound name
methyl 3-[2-[benzyl(methyl)amino]ethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

283.15723 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16451 168.3
[M+Na]+ 306.14645 173.3
[M-H]- 282.14995 175.8
[M+NH4]+ 301.19105 184.1
[M+K]+ 322.12039 170.9
[M+H-H2O]+ 266.15449 159.6
[M+HCOO]- 328.15543 192.5
[M+CH3COO]- 342.17108 206.8
[M+Na-2H]- 304.13190 171.8
[M]+ 283.15668 171.1
[M]- 283.15778 171.1
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