CID 736017

50743-32-3

Structural Information

Molecular Formula

C₁₃H₁₁NO₂

SMILES

CC(C)C1=CC2=C(C=C1)OC=C(C2=O)C#N

InChI

InChI=1S/C13H11NO2/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-5,7-8H,1-2H3

InChIKey

IMVAJLIIWCJMJP-UHFFFAOYSA-N

Compound name

4-oxo-6-propan-2-ylchromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 213.07898 Da
Monoisotopic Mass: 2.6
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]+	214.08626	147.1
[M+Na]+	236.06820	161.3
[M+NH4]+	231.11280	152.3
[M+K]+	252.04214	151.6
[M-H]-	212.07170	143.7
[M+Na-2H]-	234.05365	150.8
[M]+	213.07843	147.5
[M]-	213.07953	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe