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]+ 303.23186 178.9
[M+Na]+ 325.21380 182.4
[M-H]- 301.21730 179.4
[M+NH4]+ 320.25840 193.3
[M+K]+ 341.18774 177.2
[M+H-H2O]+ 285.22184 171.5
[M+HCOO]- 347.22278 198.1
[M+CH3COO]- 361.23843 205.4
[M+Na-2H]- 323.19925 178.7
[M]+ 302.22403 182.0
[M]- 302.22513 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.