CID 21767560

(e)-6-methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1=CC=C(O1)C(C)(C)C/C=C/C(=O)C
InChI
InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3/b6-5+
InChIKey
FBIJIFHUILHPFS-AATRIKPKSA-N
Compound name
(E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

206.13068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 148.0
[M+Na]+ 229.119898 155.5
[M-H]- 205.123404 152.3
[M+NH4]+ 224.164503 167.9
[M+K]+ 245.093838 154.4
[M+H-H2O]+ 189.127940 143.3
[M+HCOO]- 251.128881 169.4
[M+CH3COO]- 265.144531 187.3
[M+Na-2H]- 227.105346 151.8
[M]+ 206.13013142 151.4
[M]- 206.13122858 151.4
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