CID 442916

4-hydroxy-3-(3-methyl-2-butenyl)acetophenone

Structural Information

Molecular Formula
C13H16O2
SMILES
CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C
InChI
InChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3
InChIKey
QJAPFSSVKIZTMR-UHFFFAOYSA-N
Compound name
1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

18
Patents

204.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 145.6
[M+Na]+ 227.10426 152.9
[M-H]- 203.10776 148.1
[M+NH4]+ 222.14886 164.4
[M+K]+ 243.07820 150.0
[M+H-H2O]+ 187.11230 140.2
[M+HCOO]- 249.11324 166.2
[M+CH3COO]- 263.12889 186.4
[M+Na-2H]- 225.08971 147.4
[M]+ 204.11449 146.0
[M]- 204.11559 146.0
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