CID 50723

Benzoic acid, p-amino-, 2-(1-propylbutylamino)butyl ester, hydrochloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.23074 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.238016 180.3
[M+Na]+ 329.219958 182.4
[M-H]- 305.223464 182.1
[M+NH4]+ 324.264563 194.2
[M+K]+ 345.193898 180.0
[M+H-H2O]+ 289.228000 172.2
[M+HCOO]- 351.228941 200.8
[M+CH3COO]- 365.244591 214.0
[M+Na-2H]- 327.205406 178.6
[M]+ 306.23019142 181.4
[M]- 306.23128858 181.4
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.