CID 78103

1-(2,4-dihydroxyphenyl)butan-1-one

Structural Information

Molecular Formula
C10H12O3
SMILES
CCCC(=O)C1=C(C=C(C=C1)O)O
InChI
InChI=1S/C10H12O3/c1-2-3-9(12)8-5-4-7(11)6-10(8)13/h4-6,11,13H,2-3H2,1H3
InChIKey
IWADIQGGJLCBRK-UHFFFAOYSA-N
Compound name
1-(2,4-dihydroxyphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

199
Patents

180.07864 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 137.0
[M+Na]+ 203.06786 145.0
[M-H]- 179.07136 138.4
[M+NH4]+ 198.11246 156.0
[M+K]+ 219.04180 142.5
[M+H-H2O]+ 163.07590 131.9
[M+HCOO]- 225.07684 158.1
[M+CH3COO]- 239.09249 177.5
[M+Na-2H]- 201.05331 141.1
[M]+ 180.07809 137.3
[M]- 180.07919 137.3
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