CID 5375190

Megastigmatrienone

Structural Information

Molecular Formula
C13H18O
SMILES
CC1=CC(=O)CC(C1/C=C/C=C)(C)C
InChI
InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8,12H,1,9H2,2-4H3/b7-6+
InChIKey
YKVWPZJHENXDAJ-VOTSOKGWSA-N
Compound name
4-[(1E)-buta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

953
Patents

190.13577 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14305 140.1
[M+Na]+ 213.12499 148.6
[M-H]- 189.12849 144.0
[M+NH4]+ 208.16959 162.6
[M+K]+ 229.09893 145.3
[M+H-H2O]+ 173.13303 135.9
[M+HCOO]- 235.13397 161.4
[M+CH3COO]- 249.14962 185.9
[M+Na-2H]- 211.11044 143.8
[M]+ 190.13522 139.5
[M]- 190.13632 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

literature stripe

Patent stripe

patents stripe