CID 3083634

Clavatol

Structural Information

Molecular Formula
C10H12O3
SMILES
CC1=CC(=C(C(=C1O)C)O)C(=O)C
InChI
InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3
InChIKey
AMZNYVFIWCPUAY-UHFFFAOYSA-N
Compound name
1-(2,4-dihydroxy-3,5-dimethylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

18
Patents

180.07864 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 135.2
[M+Na]+ 203.06786 145.0
[M-H]- 179.07136 137.4
[M+NH4]+ 198.11246 154.9
[M+K]+ 219.04180 142.7
[M+H-H2O]+ 163.07590 130.7
[M+HCOO]- 225.07684 156.3
[M+CH3COO]- 239.09249 180.0
[M+Na-2H]- 201.05331 138.0
[M]+ 180.07809 136.3
[M]- 180.07919 136.3
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