CID 3017368

Akos015891385

Structural Information

Molecular Formula
C14H18O2
SMILES
CC1=CC(=C(C(=C1CC(=O)C=C)C)C)OC
InChI
InChI=1S/C14H18O2/c1-6-12(15)8-13-9(2)7-14(16-5)11(4)10(13)3/h6-7H,1,8H2,2-5H3
InChIKey
VEWGCBYSNCYBAQ-UHFFFAOYSA-N
Compound name
1-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.137956 146.9
[M+Na]+ 241.119898 156.3
[M-H]- 217.123404 151.3
[M+NH4]+ 236.164503 166.5
[M+K]+ 257.093838 153.6
[M+H-H2O]+ 201.127940 141.5
[M+HCOO]- 263.128881 169.7
[M+CH3COO]- 277.144531 194.3
[M+Na-2H]- 239.105346 148.7
[M]+ 218.13013142 151.1
[M]- 218.13122858 151.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.