CID 3527427

1-(2-hydroxy-5-methylphenyl)-1,3-pentanedione

Structural Information

Molecular Formula
C12H14O3
SMILES
CCC(=O)CC(=O)C1=C(C=CC(=C1)C)O
InChI
InChI=1S/C12H14O3/c1-3-9(13)7-12(15)10-6-8(2)4-5-11(10)14/h4-6,14H,3,7H2,1-2H3
InChIKey
ZRNWZWSIKPXODY-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-5-methylphenyl)pentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

206.0943 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 143.9
[M+Na]+ 229.08352 151.5
[M-H]- 205.08702 146.5
[M+NH4]+ 224.12812 162.5
[M+K]+ 245.05746 149.4
[M+H-H2O]+ 189.09156 138.4
[M+HCOO]- 251.09250 165.1
[M+CH3COO]- 265.10815 186.1
[M+Na-2H]- 227.06897 146.3
[M]+ 206.09375 145.5
[M]- 206.09485 145.5
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