CID 12261378

4182-41-6

Structural Information

Molecular Formula
C7H10O2
SMILES
CC1=CC(=O)OC1(C)C
InChI
InChI=1S/C7H10O2/c1-5-4-6(8)9-7(5,2)3/h4H,1-3H3
InChIKey
ULWRKJUYKWNTOW-UHFFFAOYSA-N
Compound name
4,5,5-trimethylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

126.06808 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 119.8
[M+Na]+ 149.057298 130.1
[M-H]- 125.060804 125.1
[M+NH4]+ 144.101903 145.2
[M+K]+ 165.031238 130.7
[M+H-H2O]+ 109.065340 116.7
[M+HCOO]- 171.066281 144.1
[M+CH3COO]- 185.081931 170.6
[M+Na-2H]- 147.042746 127.1
[M]+ 126.06753142 122.2
[M]- 126.06862858 122.2
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