CID 3018685

3,4-dihydro-4,4-dimethyl-2h-pyran-2-one

Structural Information

Molecular Formula
C7H10O2
SMILES
CC1(CC(=O)OC=C1)C
InChI
InChI=1S/C7H10O2/c1-7(2)3-4-9-6(8)5-7/h3-4H,5H2,1-2H3
InChIKey
BBJQMPGDRXUFQM-UHFFFAOYSA-N
Compound name
4,4-dimethyl-3H-pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

266
Patents

126.06808 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 121.2
[M+Na]+ 149.057298 129.6
[M-H]- 125.060804 126.0
[M+NH4]+ 144.101903 144.4
[M+K]+ 165.031238 130.5
[M+H-H2O]+ 109.065340 117.1
[M+HCOO]- 171.066281 143.4
[M+CH3COO]- 185.081931 169.7
[M+Na-2H]- 147.042746 130.3
[M]+ 126.06753142 121.1
[M]- 126.06862858 121.1
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

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