CID 10541544

13-phenyltridecanoic acid

Structural Information

Molecular Formula
C19H30O2
SMILES
C1=CC=C(C=C1)CCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C19H30O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h9,11-12,15-16H,1-8,10,13-14,17H2,(H,20,21)
InChIKey
JVPLVXRNWLOHML-UHFFFAOYSA-N
Compound name
13-phenyltridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

79
Patents

290.22458 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.231856 176.2
[M+Na]+ 313.213798 178.8
[M-H]- 289.217304 176.4
[M+NH4]+ 308.258403 190.8
[M+K]+ 329.187738 174.3
[M+H-H2O]+ 273.221840 168.6
[M+HCOO]- 335.222781 195.5
[M+CH3COO]- 349.238431 202.8
[M+Na-2H]- 311.199246 177.1
[M]+ 290.22403142 179.3
[M]- 290.22512858 179.3
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