CID 72133

Xenyhexenic acid, (+)-

Structural Information

Molecular Formula
C18H18O2
SMILES
CC=CCC(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H18O2/c1-2-3-9-17(18(19)20)16-12-10-15(11-13-16)14-7-5-4-6-8-14/h2-8,10-13,17H,9H2,1H3,(H,19,20)
InChIKey
ZVRCODPBROUJIT-UHFFFAOYSA-N
Compound name
2-(4-phenylphenyl)hex-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

139
Patents

266.13068 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13796 163.3
[M+Na]+ 289.11990 168.7
[M-H]- 265.12340 168.1
[M+NH4]+ 284.16450 178.6
[M+K]+ 305.09384 163.8
[M+H-H2O]+ 249.12794 155.8
[M+HCOO]- 311.12888 183.6
[M+CH3COO]- 325.14453 196.0
[M+Na-2H]- 287.10535 165.6
[M]+ 266.13013 162.4
[M]- 266.13123 162.4
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

No patent data available for this compound.