CID 41183

54789-45-6

Structural Information

Molecular Formula
C13H16O
SMILES
CC1=C(C(=C(C=C1)C)CC(=O)C=C)C
InChI
InChI=1S/C13H16O/c1-5-12(14)8-13-10(3)7-6-9(2)11(13)4/h5-7H,1,8H2,2-4H3
InChIKey
KBGDCKHDBZJUKE-UHFFFAOYSA-N
Compound name
1-(2,3,6-trimethylphenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

188.12012 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.12740 139.8
[M+Na]+ 211.10934 148.8
[M-H]- 187.11284 144.1
[M+NH4]+ 206.15394 160.4
[M+K]+ 227.08328 145.9
[M+H-H2O]+ 171.11738 134.6
[M+HCOO]- 233.11832 162.8
[M+CH3COO]- 247.13397 188.0
[M+Na-2H]- 209.09479 142.9
[M]+ 188.11957 141.9
[M]- 188.12067 141.9
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

patents stripe