CID 50798

69781-50-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.23074 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.238016 178.8
[M+Na]+ 329.219958 181.9
[M-H]- 305.223464 180.7
[M+NH4]+ 324.264563 192.9
[M+K]+ 345.193898 178.9
[M+H-H2O]+ 289.228000 171.2
[M+HCOO]- 351.228941 199.8
[M+CH3COO]- 365.244591 212.6
[M+Na-2H]- 327.205406 180.5
[M]+ 306.23019142 180.7
[M]- 306.23128858 180.7
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.