CID 22145292

117259-23-1

Structural Information

Molecular Formula
C13H17NO2
SMILES
C1CC(CCC1C2=CC=CC=C2)(C(=O)O)N
InChI
InChI=1S/C13H17NO2/c14-13(12(15)16)8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,16)
InChIKey
TWAYLYPZRSXEOS-UHFFFAOYSA-N
Compound name
1-amino-4-phenylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

70
Patents

219.12593 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 150.5
[M+Na]+ 242.11515 155.0
[M-H]- 218.11865 154.7
[M+NH4]+ 237.15975 169.0
[M+K]+ 258.08909 151.9
[M+H-H2O]+ 202.12319 144.1
[M+HCOO]- 264.12413 169.4
[M+CH3COO]- 278.13978 186.6
[M+Na-2H]- 240.10060 154.1
[M]+ 219.12538 143.6
[M]- 219.12648 143.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe