CID 4462

Coenzyme q1

Structural Information

Molecular Formula
C14H18O4
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C
InChI
InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3
InChIKey
SOECUQMRSRVZQQ-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

75
References

2115
Patents

250.12051 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 152.0
[M+Na]+ 273.109728 161.5
[M-H]- 249.113234 156.5
[M+NH4]+ 268.154333 170.4
[M+K]+ 289.083668 159.7
[M+H-H2O]+ 233.117770 146.6
[M+HCOO]- 295.118711 174.0
[M+CH3COO]- 309.134361 198.6
[M+Na-2H]- 271.095176 152.5
[M]+ 250.11996142 157.4
[M]- 250.12105858 157.4
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