CID 3019017

3,4,5,6,6-pentamethylhept-3-en-2-one

Structural Information

Molecular Formula
C12H22O
SMILES
CC(C(=C(C)C(=O)C)C)C(C)(C)C
InChI
InChI=1S/C12H22O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h10H,1-7H3
InChIKey
IXIYWQIFBRZMNR-UHFFFAOYSA-N
Compound name
3,4,5,6,6-pentamethylhept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1394
Patents

182.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.17435 146.8
[M+Na]+ 205.15629 155.2
[M+NH4]+ 200.20089 153.5
[M+K]+ 221.13023 151.7
[M-H]- 181.15979 144.8
[M+Na-2H]- 203.14174 148.2
[M]+ 182.16652 147.2
[M]- 182.16762 147.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe