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

literature stripe

Patent stripe

patents stripe