CID 14496021

2,5-cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-5-hydroxy-

Structural Information

Molecular Formula
C10H12O3
SMILES
CC(C)(C)C1=CC(=O)C(=O)C=C1O
InChI
InChI=1S/C10H12O3/c1-10(2,3)6-4-8(12)9(13)5-7(6)11/h4-5,11H,1-3H3
InChIKey
PUHREJGNFIKMHT-UHFFFAOYSA-N
Compound name
4-tert-butyl-5-hydroxycyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

180.07864 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 135.1
[M+Na]+ 203.06786 144.5
[M-H]- 179.07136 138.3
[M+NH4]+ 198.11246 155.3
[M+K]+ 219.04180 142.6
[M+H-H2O]+ 163.07590 130.9
[M+HCOO]- 225.07684 155.9
[M+CH3COO]- 239.09249 179.6
[M+Na-2H]- 201.05331 140.3
[M]+ 180.07809 135.7
[M]- 180.07919 135.7
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