CID 80401677

2-(benzylamino)-3-cyclohexylpropanoic acid

Structural Information

Molecular Formula
C16H23NO2
SMILES
C1CCC(CC1)CC(C(=O)O)NCC2=CC=CC=C2
InChI
InChI=1S/C16H23NO2/c18-16(19)15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h2,5-6,9-10,13,15,17H,1,3-4,7-8,11-12H2,(H,18,19)
InChIKey
WTDFUDAYEVDUCA-UHFFFAOYSA-N
Compound name
2-(benzylamino)-3-cyclohexylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

261.17288 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.180156 163.0
[M+Na]+ 284.162098 163.9
[M-H]- 260.165604 166.4
[M+NH4]+ 279.206703 177.6
[M+K]+ 300.136038 160.7
[M+H-H2O]+ 244.170140 155.2
[M+HCOO]- 306.171081 180.5
[M+CH3COO]- 320.186731 196.4
[M+Na-2H]- 282.147546 164.5
[M]+ 261.17233142 156.8
[M]- 261.17342858 156.8
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