CID 50717

Benzoic acid, p-amino-, 2-((3,3,5-trimethylcyclohexyl)amino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C18H28N2O2
SMILES
CC1CC(CC(C1)(C)C)NCCOC(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C18H28N2O2/c1-13-10-16(12-18(2,3)11-13)20-8-9-22-17(21)14-4-6-15(19)7-5-14/h4-7,13,16,20H,8-12,19H2,1-3H3
InChIKey
GBTMQEMARXAIJP-UHFFFAOYSA-N
Compound name
2-[(3,3,5-trimethylcyclohexyl)amino]ethyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.2151 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.22238 174.9
[M+Na]+ 327.20432 178.7
[M-H]- 303.20782 180.2
[M+NH4]+ 322.24892 191.0
[M+K]+ 343.17826 175.6
[M+H-H2O]+ 287.21236 167.4
[M+HCOO]- 349.21330 194.6
[M+CH3COO]- 363.22895 211.0
[M+Na-2H]- 325.18977 175.5
[M]+ 304.21455 171.6
[M]- 304.21565 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.