CID 53213865

3-isocyanato-3,4-dihydro-2h-1-benzopyran

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

C1C(COC2=CC=CC=C21)N=C=O

InChI

InChI=1S/C10H9NO2/c12-7-11-9-5-8-3-1-2-4-10(8)13-6-9/h1-4,9H,5-6H2

InChIKey

JCGJTBFEHIFXAE-UHFFFAOYSA-N

Compound name

3-isocyanato-3,4-dihydro-2H-chromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 175.06332 Da
Monoisotopic Mass: 2.7
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]+	176.07060	132.5
[M+Na]+	198.05254	140.1
[M-H]-	174.05604	138.9
[M+NH4]+	193.09714	152.8
[M+K]+	214.02648	139.3
[M+H-H2O]+	158.06058	126.1
[M+HCOO]-	220.06152	156.3
[M+CH3COO]-	234.07717	182.7
[M+Na-2H]-	196.03799	142.6
[M]+	175.06277	132.2
[M]-	175.06387	132.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe