CID 5352711

3-buten-2-one, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-

Structural Information

Molecular Formula
C13H18O
SMILES
CC1=C(C(CC=C1)(C)C)/C=C/C(=O)C
InChI
InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3/b8-7+
InChIKey
UWWCASOGCPOGJP-BQYQJAHWSA-N
Compound name
(E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

78
Patents

190.13577 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 141.4
[M+Na]+ 213.12499 149.4
[M-H]- 189.12849 145.3
[M+NH4]+ 208.16959 163.7
[M+K]+ 229.09893 146.9
[M+H-H2O]+ 173.13303 136.9
[M+HCOO]- 235.13397 163.0
[M+CH3COO]- 249.14962 186.1
[M+Na-2H]- 211.11044 145.4
[M]+ 190.13522 141.8
[M]- 190.13632 141.8
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