CID 50753

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

Structural Information

Molecular Formula
C16H26N2O2
SMILES
CCC(CC)NC(CC)COC(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C16H26N2O2/c1-4-14(5-2)18-15(6-3)11-20-16(19)12-7-9-13(17)10-8-12/h7-10,14-15,18H,4-6,11,17H2,1-3H3
InChIKey
WDGAXBKMTIFEFX-UHFFFAOYSA-N
Compound name
2-(pentan-3-ylamino)butyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.19943 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.206706 171.2
[M+Na]+ 301.188648 174.2
[M-H]- 277.192154 173.4
[M+NH4]+ 296.233253 186.2
[M+K]+ 317.162588 172.3
[M+H-H2O]+ 261.196690 163.5
[M+HCOO]- 323.197631 192.4
[M+CH3COO]- 337.213281 208.0
[M+Na-2H]- 299.174096 170.6
[M]+ 278.19888142 171.6
[M]- 278.19997858 171.6
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.