CID 39893

Chromone-2-carboxylic acid butyl ester

Structural Information

Molecular Formula
C14H14O4
SMILES
CCCCOC(=O)C1=CC(=O)C2=CC=CC=C2O1
InChI
InChI=1S/C14H14O4/c1-2-3-8-17-14(16)13-9-11(15)10-6-4-5-7-12(10)18-13/h4-7,9H,2-3,8H2,1H3
InChIKey
PFLSXYQHAIZJPA-UHFFFAOYSA-N
Compound name
butyl 4-oxochromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

246.0892 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.096476 151.7
[M+Na]+ 269.078418 160.5
[M-H]- 245.081924 157.2
[M+NH4]+ 264.123023 169.1
[M+K]+ 285.052358 159.2
[M+H-H2O]+ 229.086460 145.0
[M+HCOO]- 291.087401 173.9
[M+CH3COO]- 305.103051 193.0
[M+Na-2H]- 267.063866 158.9
[M]+ 246.08865142 157.3
[M]- 246.08974858 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe