CID 65829

Dtxsid20869090

Structural Information

Molecular Formula
C17H23NO3
SMILES
C1CC(CCC1CN)C(=O)C2=CC=C(C=C2)CCC(=O)O
InChI
InChI=1S/C17H23NO3/c18-11-13-3-8-15(9-4-13)17(21)14-6-1-12(2-7-14)5-10-16(19)20/h1-2,6-7,13,15H,3-5,8-11,18H2,(H,19,20)
InChIKey
NVBZUCIQNYPGCI-UHFFFAOYSA-N
Compound name
3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

663
Patents

289.1678 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.17508 169.6
[M+Na]+ 312.15702 172.2
[M-H]- 288.16052 173.1
[M+NH4]+ 307.20162 183.3
[M+K]+ 328.13096 168.6
[M+H-H2O]+ 272.16506 162.0
[M+HCOO]- 334.16600 186.5
[M+CH3COO]- 348.18165 202.7
[M+Na-2H]- 310.14247 168.2
[M]+ 289.16725 164.3
[M]- 289.16835 164.3
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.