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
3
Annotation Hits

0
References

1587
Patents

182.16707 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.174346 143.8
[M+Na]+ 205.156288 149.1
[M-H]- 181.159794 144.1
[M+NH4]+ 200.200893 164.2
[M+K]+ 221.130228 148.9
[M+H-H2O]+ 165.164330 140.0
[M+HCOO]- 227.165271 161.0
[M+CH3COO]- 241.180921 187.9
[M+Na-2H]- 203.141736 143.9
[M]+ 182.16652142 144.4
[M]- 182.16761858 144.4
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