CID 519408

4,5-dimethyl-4-hexen-3-one

Structural Information

Molecular Formula
C8H14O
SMILES
CCC(=O)C(=C(C)C)C
InChI
InChI=1S/C8H14O/c1-5-8(9)7(4)6(2)3/h5H2,1-4H3
InChIKey
CDMNXIBTIAFPBU-UHFFFAOYSA-N
Compound name
4,5-dimethylhex-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

126.10446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 128.1
[M+Na]+ 149.09368 134.6
[M-H]- 125.09718 128.5
[M+NH4]+ 144.13828 150.4
[M+K]+ 165.06762 134.5
[M+H-H2O]+ 109.10172 123.9
[M+HCOO]- 171.10266 149.0
[M+CH3COO]- 185.11831 175.3
[M+Na-2H]- 147.07913 130.6
[M]+ 126.10391 128.2
[M]- 126.10501 128.2
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