CID 44153829

Isopentyl-2-benzopyrone

Structural Information

Molecular Formula

C₁₄H₁₆O₂

SMILES

CC(C)CCC1=CC2=CC=CC=C2OC1=O

InChI

InChI=1S/C14H16O2/c1-10(2)7-8-12-9-11-5-3-4-6-13(11)16-14(12)15/h3-6,9-10H,7-8H2,1-2H3

InChIKey

MUTDFGUDDPWCGY-UHFFFAOYSA-N

Compound name

3-(3-methylbutyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.11504 Da
Monoisotopic Mass: 4.1
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]+	217.122316	146.6
[M+Na]+	239.104258	155.3
[M-H]-	215.107764	152.1
[M+NH4]+	234.148863	165.4
[M+K]+	255.078198	153.4
[M+H-H2O]+	199.112300	140.3
[M+HCOO]-	261.113241	168.2
[M+CH3COO]-	275.128891	190.2
[M+Na-2H]-	237.089706	153.7
[M]+	216.11449142	150.0
[M]-	216.11558858	150.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.