CID 3020064

Schembl7627614

Structural Information

Molecular Formula
C13H18O
SMILES
CC1=C(C(CCC1=O)(C)C)C=CC=C
InChI
InChI=1S/C13H18O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5-7H,1,8-9H2,2-4H3
InChIKey
NSFWSHKUSWODJO-UHFFFAOYSA-N
Compound name
3-buta-1,3-dienyl-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

190.13577 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.143046 140.1
[M+Na]+ 213.124988 148.6
[M-H]- 189.128494 144.0
[M+NH4]+ 208.169593 162.6
[M+K]+ 229.098928 145.3
[M+H-H2O]+ 173.133030 135.9
[M+HCOO]- 235.133971 161.4
[M+CH3COO]- 249.149621 185.9
[M+Na-2H]- 211.110436 143.8
[M]+ 190.13522142 139.5
[M]- 190.13631858 139.5
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