CID 27088

Nsc 159413

Structural Information

Molecular Formula
C18H30N2O2
SMILES
CCC(C)N(CCCOC(=O)C1=CC=C(C=C1)N)C(C)CC
InChI
InChI=1S/C18H30N2O2/c1-5-14(3)20(15(4)6-2)12-7-13-22-18(21)16-8-10-17(19)11-9-16/h8-11,14-15H,5-7,12-13,19H2,1-4H3
InChIKey
QWFIELFCSSOVDP-UHFFFAOYSA-N
Compound name
3-[di(butan-2-yl)amino]propyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.23074 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.238016 180.6
[M+Na]+ 329.219958 182.9
[M-H]- 305.223464 183.8
[M+NH4]+ 324.264563 195.1
[M+K]+ 345.193898 181.9
[M+H-H2O]+ 289.228000 172.4
[M+HCOO]- 351.228941 201.6
[M+CH3COO]- 365.244591 217.3
[M+Na-2H]- 327.205406 178.2
[M]+ 306.23019142 183.0
[M]- 306.23128858 183.0
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.