CID 77864

2-isobutyl-p-benzoquinone

Structural Information

Molecular Formula
C10H12O2
SMILES
CC(C)CC1=CC(=O)C=CC1=O
InChI
InChI=1S/C10H12O2/c1-7(2)5-8-6-9(11)3-4-10(8)12/h3-4,6-7H,5H2,1-2H3
InChIKey
OHNSLFRMOCCULR-UHFFFAOYSA-N
Compound name
2-(2-methylpropyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

164.08372 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.090996 132.2
[M+Na]+ 187.072938 140.4
[M-H]- 163.076444 136.2
[M+NH4]+ 182.117543 153.2
[M+K]+ 203.046878 138.9
[M+H-H2O]+ 147.080980 127.0
[M+HCOO]- 209.081921 154.9
[M+CH3COO]- 223.097571 180.1
[M+Na-2H]- 185.058386 136.5
[M]+ 164.08317142 132.7
[M]- 164.08426858 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe