CID 23274496

7-(pentyloxy)-2h-1-benzopyran-2-one

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

CCCCCOC1=CC2=C(C=C1)C=CC(=O)O2

InChI

InChI=1S/C14H16O3/c1-2-3-4-9-16-12-7-5-11-6-8-14(15)17-13(11)10-12/h5-8,10H,2-4,9H2,1H3

InChIKey

AUCNGVTWAHBDRJ-UHFFFAOYSA-N

Compound name

7-pentoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 232.10994 Da
Monoisotopic Mass: 3.7
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]+	233.11722	149.6
[M+Na]+	255.09916	158.4
[M-H]-	231.10266	155.0
[M+NH4]+	250.14376	167.7
[M+K]+	271.07310	156.6
[M+H-H2O]+	215.10720	142.9
[M+HCOO]-	277.10814	172.3
[M+CH3COO]-	291.12379	191.4
[M+Na-2H]-	253.08461	157.9
[M]+	232.10939	155.1
[M]-	232.11049	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe