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

29
Patents

218.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13796 147.0
[M+Na]+ 241.11990 156.5
[M-H]- 217.12340 151.5
[M+NH4]+ 236.16450 166.8
[M+K]+ 257.09384 153.9
[M+H-H2O]+ 201.12794 141.7
[M+HCOO]- 263.12888 169.9
[M+CH3COO]- 277.14453 193.6
[M+Na-2H]- 239.10535 148.9
[M]+ 218.13013 151.3
[M]- 218.13123 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