CID 14115995

2-phenylhept-6-enoic acid

Structural Information

Molecular Formula
C13H16O2
SMILES
C=CCCCC(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C13H16O2/c1-2-3-5-10-12(13(14)15)11-8-6-4-7-9-11/h2,4,6-9,12H,1,3,5,10H2,(H,14,15)
InChIKey
CGCWGHILDIXRMP-UHFFFAOYSA-N
Compound name
2-phenylhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 147.5
[M+Na]+ 227.10426 152.8
[M-H]- 203.10776 149.1
[M+NH4]+ 222.14886 165.5
[M+K]+ 243.07820 149.8
[M+H-H2O]+ 187.11230 141.5
[M+HCOO]- 249.11324 168.1
[M+CH3COO]- 263.12889 184.7
[M+Na-2H]- 225.08971 150.6
[M]+ 204.11449 147.2
[M]- 204.11559 147.2
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.