CID 49720

1-(3,4-dihydroxyphenyl)-3-methyl-1-butanone

Structural Information

Molecular Formula
C11H14O3
SMILES
CC(C)CC(=O)C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C11H14O3/c1-7(2)5-10(13)8-3-4-9(12)11(14)6-8/h3-4,6-7,12,14H,5H2,1-2H3
InChIKey
HREXKWZQGPMOCU-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxyphenyl)-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7
Patents

194.0943 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.10158 141.6
[M+Na]+ 217.08352 148.9
[M-H]- 193.08702 143.0
[M+NH4]+ 212.12812 160.0
[M+K]+ 233.05746 146.7
[M+H-H2O]+ 177.09156 136.5
[M+HCOO]- 239.09250 161.4
[M+CH3COO]- 253.10815 181.5
[M+Na-2H]- 215.06897 143.9
[M]+ 194.09375 141.7
[M]- 194.09485 141.7
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