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]+ 262.18016 164.4
[M+Na]+ 284.16210 173.7
[M+NH4]+ 279.20670 172.0
[M+K]+ 300.13604 167.3
[M-H]- 260.16560 167.9
[M+Na-2H]- 282.14755 170.2
[M]+ 261.17233 166.4
[M]- 261.17343 166.4
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