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]+ 357.21728 188.9
[M+Na]+ 379.19922 190.7
[M-H]- 355.20272 194.2
[M+NH4]+ 374.24382 200.2
[M+K]+ 395.17316 188.0
[M+H-H2O]+ 339.20726 179.2
[M+HCOO]- 401.20820 210.7
[M+CH3COO]- 415.22385 221.3
[M+Na-2H]- 377.18467 189.6
[M]+ 356.20945 190.9
[M]- 356.21055 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.