CID 3019889

3,3,5-trimethylcyclohexyl 2-aminobenzoate

Structural Information

Molecular Formula
C16H23NO2
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2N
InChI
InChI=1S/C16H23NO2/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12H,8-10,17H2,1-3H3
InChIKey
ZZIOHIIUIJCJIW-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

261.17288 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.180156 162.4
[M+Na]+ 284.162098 168.0
[M-H]- 260.165604 168.3
[M+NH4]+ 279.206703 180.7
[M+K]+ 300.136038 165.3
[M+H-H2O]+ 244.170140 155.8
[M+HCOO]- 306.171081 181.8
[M+CH3COO]- 320.186731 199.8
[M+Na-2H]- 282.147546 163.6
[M]+ 261.17233142 159.2
[M]- 261.17342858 159.2
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

patents stripe