CID 6446390

1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethyl-1-penten-3-one

Structural Information

Molecular Formula
C14H18O3
SMILES
CC(C)(C)C(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C14H18O3/c1-14(2,3)13(16)8-6-10-5-7-11(15)12(9-10)17-4/h5-9,15H,1-4H3/b8-6+
InChIKey
HQCPXGCKNBVMPN-SOFGYWHQSA-N
Compound name
(E)-1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

234.1256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 153.1
[M+Na]+ 257.11482 160.7
[M-H]- 233.11832 155.7
[M+NH4]+ 252.15942 170.9
[M+K]+ 273.08876 158.1
[M+H-H2O]+ 217.12286 147.9
[M+HCOO]- 279.12380 173.1
[M+CH3COO]- 293.13945 190.3
[M+Na-2H]- 255.10027 156.5
[M]+ 234.12505 155.5
[M]- 234.12615 155.5
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