CID 5364719

4-methyl-4e-hexen-3-one

Structural Information

Molecular Formula
C7H12O
SMILES
CCC(=O)/C(=C/C)/C
InChI
InChI=1S/C7H12O/c1-4-6(3)7(8)5-2/h4H,5H2,1-3H3/b6-4+
InChIKey
LJQNVNNQRWKTJP-GQCTYLIASA-N
Compound name
(E)-4-methylhex-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

112.08881 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 123.5
[M+Na]+ 135.07803 130.6
[M-H]- 111.08153 124.0
[M+NH4]+ 130.12263 146.5
[M+K]+ 151.05197 130.4
[M+H-H2O]+ 95.086070 119.5
[M+HCOO]- 157.08701 145.7
[M+CH3COO]- 171.10266 171.4
[M+Na-2H]- 133.06348 127.8
[M]+ 112.08826 123.9
[M]- 112.08936 123.9
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