CID 762510

(e)-(4-methoxy-2,3,6-trimethylphenyl)-3-buten-2-one

Structural Information

Molecular Formula
C14H18O2
SMILES
CC1=CC(=C(C(=C1/C=C/C(=O)C)C)C)OC
InChI
InChI=1S/C14H18O2/c1-9-8-14(16-5)12(4)11(3)13(9)7-6-10(2)15/h6-8H,1-5H3/b7-6+
InChIKey
NMRRLIHKRCVLLQ-VOTSOKGWSA-N
Compound name
(E)-4-(4-methoxy-2,3,6-trimethylphenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

218.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.137956 147.0
[M+Na]+ 241.119898 156.5
[M-H]- 217.123404 151.5
[M+NH4]+ 236.164503 166.8
[M+K]+ 257.093838 153.9
[M+H-H2O]+ 201.127940 141.7
[M+HCOO]- 263.128881 169.9
[M+CH3COO]- 277.144531 193.6
[M+Na-2H]- 239.105346 148.9
[M]+ 218.13013142 151.3
[M]- 218.13122858 151.3
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