CID 42438

57543-66-5

Structural Information

Molecular Formula

SMILES

C1C(=CC2=CC=CC=C2O1)C#N

InChI

InChI=1S/C10H7NO/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5H,7H2

InChIKey

NQOLOKKZYCSJRL-UHFFFAOYSA-N

Compound name

2H-chromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 101
Patents: 157.05276 Da
Monoisotopic Mass: 1.7
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]+	158.06004	130.7
[M+Na]+	180.04198	142.0
[M-H]-	156.04548	135.2
[M+NH4]+	175.08658	149.5
[M+K]+	196.01592	138.1
[M+H-H2O]+	140.05002	118.7
[M+HCOO]-	202.05096	149.5
[M+CH3COO]-	216.06661	143.7
[M+Na-2H]-	178.02743	140.2
[M]+	157.05221	125.8
[M]-	157.05331	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe