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]+ 307.23802 178.8
[M+Na]+ 329.21996 181.9
[M-H]- 305.22346 180.7
[M+NH4]+ 324.26456 192.9
[M+K]+ 345.19390 178.9
[M+H-H2O]+ 289.22800 171.2
[M+HCOO]- 351.22894 199.8
[M+CH3COO]- 365.24459 212.6
[M+Na-2H]- 327.20541 180.5
[M]+ 306.23019 180.7
[M]- 306.23129 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.