CID 6450501

6-heptenoic acid, 7-phenyl-7-(3-pyridinyl)-

Structural Information

Molecular Formula
C18H19NO2
SMILES
C1=CC=C(C=C1)/C(=C/CCCCC(=O)O)/C2=CC=NC=C2
InChI
InChI=1S/C18H19NO2/c20-18(21)10-6-2-5-9-17(15-7-3-1-4-8-15)16-11-13-19-14-12-16/h1,3-4,7-9,11-14H,2,5-6,10H2,(H,20,21)/b17-9-
InChIKey
LTONXWVJNJCULL-MFOYZWKCSA-N
Compound name
(Z)-7-phenyl-7-pyridin-4-ylhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

281.14157 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.148846 168.0
[M+Na]+ 304.130788 172.3
[M-H]- 280.134294 170.8
[M+NH4]+ 299.175393 180.9
[M+K]+ 320.104728 167.2
[M+H-H2O]+ 264.138830 159.1
[M+HCOO]- 326.139771 186.9
[M+CH3COO]- 340.155421 197.5
[M+Na-2H]- 302.116236 171.0
[M]+ 281.14102142 167.1
[M]- 281.14211858 167.1
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