CID 4605830

4-methyl-7-[(3-oxobutan-2-yl)oxy]-2h-chromen-2-one

Structural Information

Molecular Formula
C14H14O4
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC(C)C(=O)C
InChI
InChI=1S/C14H14O4/c1-8-6-14(16)18-13-7-11(4-5-12(8)13)17-10(3)9(2)15/h4-7,10H,1-3H3
InChIKey
VEHSZAAJWDVJMS-UHFFFAOYSA-N
Compound name
4-methyl-7-(3-oxobutan-2-yloxy)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

246.0892 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.096476 150.9
[M+Na]+ 269.078418 160.2
[M-H]- 245.081924 156.8
[M+NH4]+ 264.123023 168.4
[M+K]+ 285.052358 159.5
[M+H-H2O]+ 229.086460 144.6
[M+HCOO]- 291.087401 172.0
[M+CH3COO]- 305.103051 195.8
[M+Na-2H]- 267.063866 156.2
[M]+ 246.08865142 156.3
[M]- 246.08974858 156.3
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