CID 5371002

Alpha-irone

Structural Information

Molecular Formula
C14H22O
SMILES
CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C
InChI
InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+
InChIKey
JZQOJFLIJNRDHK-CMDGGOBGSA-N
Compound name
(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

13275
Patents

206.16707 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.17435 150.1
[M+Na]+ 229.15629 161.9
[M+NH4]+ 224.20089 159.8
[M+K]+ 245.13023 153.1
[M-H]- 205.15979 152.1
[M+Na-2H]- 227.14174 155.8
[M]+ 206.16652 152.5
[M]- 206.16762 152.5
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