CID 24044

7460-87-9

Structural Information

Molecular Formula

C₁₄H₁₄O₄

SMILES

CCCCOC(=O)C1=CC2=CC=CC=C2OC1=O

InChI

InChI=1S/C14H14O4/c1-2-3-8-17-13(15)11-9-10-6-4-5-7-12(10)18-14(11)16/h4-7,9H,2-3,8H2,1H3

InChIKey

DNSDRVXHFSEQRO-UHFFFAOYSA-N

Compound name

butyl 2-oxochromene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 246.0892 Da
Monoisotopic Mass: 3.2
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	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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe