CID 54596240

(2z,5z)-11-methyl-2,5-dodecadienoic acid

Structural Information

Molecular Formula
C13H22O2
SMILES
CC(C)CCCC/C=C\C/C=C\C(=O)O
InChI
InChI=1S/C13H22O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h3,5,9,11-12H,4,6-8,10H2,1-2H3,(H,14,15)/b5-3-,11-9-
InChIKey
QMMZSJPSPRTHGB-IVCPHRBRSA-N
Compound name
(2Z,5Z)-11-methyldodeca-2,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

210.16199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.16927 154.2
[M+Na]+ 233.15121 158.8
[M-H]- 209.15471 152.2
[M+NH4]+ 228.19581 172.5
[M+K]+ 249.12515 155.8
[M+H-H2O]+ 193.15925 149.0
[M+HCOO]- 255.16019 173.4
[M+CH3COO]- 269.17584 187.2
[M+Na-2H]- 231.13666 154.6
[M]+ 210.16144 155.6
[M]- 210.16254 155.6
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