CID 48920

Benzoic acid, 3-(n-benzyl-n-methylamino)propyl ester, hydrochloride

Structural Information

Molecular Formula
C18H21NO2
SMILES
CN(CCCOC(=O)C1=CC=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C18H21NO2/c1-19(15-16-9-4-2-5-10-16)13-8-14-21-18(20)17-11-6-3-7-12-17/h2-7,9-12H,8,13-15H2,1H3
InChIKey
UUBWBDFRYIQDAU-UHFFFAOYSA-N
Compound name
3-[benzyl(methyl)amino]propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.15723 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16451 168.7
[M+Na]+ 306.14645 172.7
[M-H]- 282.14995 175.7
[M+NH4]+ 301.19105 184.1
[M+K]+ 322.12039 170.2
[M+H-H2O]+ 266.15449 159.7
[M+HCOO]- 328.15543 192.8
[M+CH3COO]- 342.17108 205.7
[M+Na-2H]- 304.13190 172.9
[M]+ 283.15668 171.0
[M]- 283.15778 171.0
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.