CID 550690

Refchem:1093252

Structural Information

Molecular Formula
C8H10O3
SMILES
CC1(C(=CC(=CC1=O)O)O)C
InChI
InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4,9-10H,1-2H3
InChIKey
ZAQQZMZXYOTJAB-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

154.06299 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.07027 127.5
[M+Na]+ 177.05221 137.5
[M-H]- 153.05571 129.7
[M+NH4]+ 172.09681 150.0
[M+K]+ 193.02615 135.6
[M+H-H2O]+ 137.06025 124.2
[M+HCOO]- 199.06119 148.9
[M+CH3COO]- 213.07684 171.7
[M+Na-2H]- 175.03766 133.7
[M]+ 154.06244 127.2
[M]- 154.06354 127.2
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

No patent data available for this compound.