CID 5367744

3-hexen-2-one

Structural Information

Molecular Formula
C6H10O
SMILES
CC/C=C/C(=O)C
InChI
InChI=1S/C6H10O/c1-3-4-5-6(2)7/h4-5H,3H2,1-2H3/b5-4+
InChIKey
LPCWMYHBLXLJJQ-SNAWJCMRSA-N
Compound name
(E)-hex-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

503
Patents

98.073166 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.080442 118.7
[M+Na]+ 121.06238 126.5
[M-H]- 97.065890 119.3
[M+NH4]+ 116.10699 142.3
[M+K]+ 137.03632 126.1
[M+H-H2O]+ 81.070426 114.8
[M+HCOO]- 143.07137 142.3
[M+CH3COO]- 157.08702 167.5
[M+Na-2H]- 119.04783 124.9
[M]+ 98.072617 119.4
[M]- 98.073715 119.4
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