CID 146682603

(e)-13-(o-tolyl)tridec-12-enoic acid

Structural Information

Molecular Formula
C20H30O2
SMILES
CC1=CC=CC=C1/C=C/CCCCCCCCCCC(=O)O
InChI
InChI=1S/C20H30O2/c1-18-14-12-13-16-19(18)15-10-8-6-4-2-3-5-7-9-11-17-20(21)22/h10,12-16H,2-9,11,17H2,1H3,(H,21,22)/b15-10+
InChIKey
LRVODNVNRNARGX-XNTDXEJSSA-N
Compound name
(E)-13-(2-methylphenyl)tridec-12-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.22458 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 178.9
[M+Na]+ 325.213798 182.4
[M-H]- 301.217304 179.4
[M+NH4]+ 320.258403 193.3
[M+K]+ 341.187738 177.2
[M+H-H2O]+ 285.221840 171.5
[M+HCOO]- 347.222781 198.1
[M+CH3COO]- 361.238431 205.4
[M+Na-2H]- 323.199246 178.7
[M]+ 302.22403142 182.0
[M]- 302.22512858 182.0
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

No patent data available for this compound.