CID 214628

4h-1-benzopyran-2-carboxylic acid, 5,7-dimethyl-4-oxo-, ethyl ester

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

CCOC(=O)C1=CC(=O)C2=C(C=C(C=C2O1)C)C

InChI

InChI=1S/C14H14O4/c1-4-17-14(16)12-7-10(15)13-9(3)5-8(2)6-11(13)18-12/h5-7H,4H2,1-3H3

InChIKey

INPGFWWEYHBRGS-UHFFFAOYSA-N

Compound name

ethyl 5,7-dimethyl-4-oxochromene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 246.0892 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	247.096476	150.6
[M+Na]+	269.078418	161.3
[M-H]-	245.081924	156.9
[M+NH4]+	264.123023	168.6
[M+K]+	285.052358	160.1
[M+H-H2O]+	229.086460	144.4
[M+HCOO]-	291.087401	172.7
[M+CH3COO]-	305.103051	195.5
[M+Na-2H]-	267.063866	156.4
[M]+	246.08865142	157.0
[M]-	246.08974858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe