CID 57888

Benzoic acid, p-(propylamino)-, 3-(benzylmethylamino)-2-hydroxypropyl ester, hydrochloride

Structural Information

Molecular Formula
C21H28N2O3
SMILES
CCCNC1=CC=C(C=C1)C(=O)OCC(CN(C)CC2=CC=CC=C2)O
InChI
InChI=1S/C21H28N2O3/c1-3-13-22-19-11-9-18(10-12-19)21(25)26-16-20(24)15-23(2)14-17-7-5-4-6-8-17/h4-12,20,22,24H,3,13-16H2,1-2H3
InChIKey
XMWVRZPTSFWBIU-UHFFFAOYSA-N
Compound name
[3-[benzyl(methyl)amino]-2-hydroxypropyl] 4-(propylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.21 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.217276 188.9
[M+Na]+ 379.199218 190.7
[M-H]- 355.202724 194.2
[M+NH4]+ 374.243823 200.2
[M+K]+ 395.173158 188.0
[M+H-H2O]+ 339.207260 179.2
[M+HCOO]- 401.208201 210.7
[M+CH3COO]- 415.223851 221.3
[M+Na-2H]- 377.184666 189.6
[M]+ 356.20945142 190.9
[M]- 356.21054858 190.9
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.