CID 50721

Benzoic acid, p-amino-, 2-((1-methyloctyl)amino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C18H30N2O2
SMILES
CCCCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C18H30N2O2/c1-3-4-5-6-7-8-15(2)20-13-14-22-18(21)16-9-11-17(19)12-10-16/h9-12,15,20H,3-8,13-14,19H2,1-2H3
InChIKey
OQZCZSWPTMPBTB-UHFFFAOYSA-N
Compound name
2-(nonan-2-ylamino)ethyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.23074 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.238016 179.5
[M+Na]+ 329.219958 181.9
[M-H]- 305.223464 181.2
[M+NH4]+ 324.264563 193.5
[M+K]+ 345.193898 178.9
[M+H-H2O]+ 289.228000 171.3
[M+HCOO]- 351.228941 201.1
[M+CH3COO]- 365.244591 213.1
[M+Na-2H]- 327.205406 179.2
[M]+ 306.23019142 181.3
[M]- 306.23128858 181.3
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.