CID 9837013

2-buten-1-one, 1-(2,2-dimethyl-6-methylenecyclohexyl)-

Structural Information

Molecular Formula
C13H20O
SMILES
C/C=C/C(=O)C1C(=C)CCCC1(C)C
InChI
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7,12H,2,6,8-9H2,1,3-4H3/b7-5+
InChIKey
IXLLBXDECOMIBP-FNORWQNLSA-N
Compound name
(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1466
Patents

192.15141 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.15869 143.5
[M+Na]+ 215.14063 149.7
[M-H]- 191.14413 146.7
[M+NH4]+ 210.18523 165.4
[M+K]+ 231.11457 147.1
[M+H-H2O]+ 175.14867 139.2
[M+HCOO]- 237.14961 162.3
[M+CH3COO]- 251.16526 185.9
[M+Na-2H]- 213.12608 145.5
[M]+ 192.15086 140.3
[M]- 192.15196 140.3
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