CID 102355720

13-phenyl-9e-tridecenoic acid

Structural Information

Molecular Formula
C19H28O2
SMILES
C1=CC=C(C=C1)CCC/C=C/CCCCCCCC(=O)O
InChI
InChI=1S/C19H28O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h3,5,9,11-12,15-16H,1-2,4,6-8,10,13-14,17H2,(H,20,21)/b5-3+
InChIKey
PTHXJDIHJNGHDK-HWKANZROSA-N
Compound name
(E)-13-phenyltridec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.20892 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.216196 175.0
[M+Na]+ 311.198138 178.0
[M-H]- 287.201644 175.3
[M+NH4]+ 306.242743 189.6
[M+K]+ 327.172078 172.9
[M+H-H2O]+ 271.206180 167.6
[M+HCOO]- 333.207121 194.5
[M+CH3COO]- 347.222771 201.3
[M+Na-2H]- 309.183586 176.0
[M]+ 288.20837142 177.4
[M]- 288.20946858 177.4
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.