CID 10219885

Plastoquinone-1

Structural Information

Molecular Formula
C13H16O2
SMILES
CC1=C(C(=O)C(=CC1=O)CC=C(C)C)C
InChI
InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3
InChIKey
VBFJJMPOYIKNHB-UHFFFAOYSA-N
Compound name
2,3-dimethyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

76
Patents

204.11504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 142.2
[M+Na]+ 227.10426 151.4
[M-H]- 203.10776 146.6
[M+NH4]+ 222.14886 162.3
[M+K]+ 243.07820 148.7
[M+H-H2O]+ 187.11230 137.3
[M+HCOO]- 249.11324 164.2
[M+CH3COO]- 263.12889 190.1
[M+Na-2H]- 225.08971 143.8
[M]+ 204.11449 143.9
[M]- 204.11559 143.9
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