CID 41183

1-(2,3,6-trimethylphenyl)-3-buten-2-one

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

4
Patents

188.12012 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.127396 139.8
[M+Na]+ 211.109338 148.8
[M-H]- 187.112844 144.1
[M+NH4]+ 206.153943 160.4
[M+K]+ 227.083278 145.9
[M+H-H2O]+ 171.117380 134.6
[M+HCOO]- 233.118321 162.8
[M+CH3COO]- 247.133971 188.0
[M+Na-2H]- 209.094786 142.9
[M]+ 188.11957142 141.9
[M]- 188.12066858 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