CID 5816275

(4e)-2,2,5,6,6-pentamethylhept-4-en-3-one

Structural Information

Molecular Formula
C12H22O
SMILES
C/C(=C\C(=O)C(C)(C)C)/C(C)(C)C
InChI
InChI=1S/C12H22O/c1-9(11(2,3)4)8-10(13)12(5,6)7/h8H,1-7H3/b9-8+
InChIKey
JDSKGLJSYUSELX-CMDGGOBGSA-N
Compound name
(E)-2,2,5,6,6-pentamethylhept-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

182.16707 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.17435 143.3
[M+Na]+ 205.15629 149.5
[M-H]- 181.15979 143.7
[M+NH4]+ 200.20089 164.0
[M+K]+ 221.13023 148.9
[M+H-H2O]+ 165.16433 139.9
[M+HCOO]- 227.16527 160.9
[M+CH3COO]- 241.18092 185.8
[M+Na-2H]- 203.14174 146.7
[M]+ 182.16652 144.6
[M]- 182.16762 144.6
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