CID 24044

Butyl coumarin-3-carboxylate

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: 13
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]+	247.09648	152.0
[M+Na]+	269.07842	166.0
[M+NH4]+	264.12302	159.7
[M+K]+	285.05236	159.6
[M-H]-	245.08192	155.2
[M+Na-2H]-	267.06387	157.8
[M]+	246.08865	154.9
[M]-	246.08975	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe