CID 21632

5466-89-7

Structural Information

Molecular Formula
C10H12O3
SMILES
CC(C)C(=O)C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3
InChIKey
VDQLKIBLTMPAHI-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxyphenyl)-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

63
References

59
Patents

180.07864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 136.9
[M+Na]+ 203.06786 144.6
[M-H]- 179.07136 138.4
[M+NH4]+ 198.11246 155.9
[M+K]+ 219.04180 142.7
[M+H-H2O]+ 163.07590 132.0
[M+HCOO]- 225.07684 157.0
[M+CH3COO]- 239.09249 178.5
[M+Na-2H]- 201.05331 139.8
[M]+ 180.07809 136.6
[M]- 180.07919 136.6
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