CID 3020658

3,7-dimethyl-3,6-octadienoic acid

Structural Information

Molecular Formula
C10H16O2
SMILES
CC(=CCC=C(C)CC(=O)O)C
InChI
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5-6H,4,7H2,1-3H3,(H,11,12)
InChIKey
LYZWBENYAKKYLM-UHFFFAOYSA-N
Compound name
3,7-dimethylocta-3,6-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

168.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 140.3
[M+Na]+ 191.104258 145.9
[M-H]- 167.107764 138.9
[M+NH4]+ 186.148863 160.2
[M+K]+ 207.078198 144.2
[M+H-H2O]+ 151.112300 135.8
[M+HCOO]- 213.113241 159.5
[M+CH3COO]- 227.128891 179.0
[M+Na-2H]- 189.089706 141.1
[M]+ 168.11449142 139.9
[M]- 168.11558858 139.9
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