CID 3259680

3,4-dimethyl-pent-4-en-2-one

Structural Information

Molecular Formula
C7H12O
SMILES
CC(C(=C)C)C(=O)C
InChI
InChI=1S/C7H12O/c1-5(2)6(3)7(4)8/h6H,1H2,2-4H3
InChIKey
OMLNXIAGTIURON-UHFFFAOYSA-N
Compound name
3,4-dimethylpent-4-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

112.08881 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 123.1
[M+Na]+ 135.07803 130.0
[M-H]- 111.08153 123.7
[M+NH4]+ 130.12263 145.9
[M+K]+ 151.05197 130.2
[M+H-H2O]+ 95.086070 119.2
[M+HCOO]- 157.08701 144.3
[M+CH3COO]- 171.10266 173.0
[M+Na-2H]- 133.06348 126.2
[M]+ 112.08826 123.0
[M]- 112.08936 123.0
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