CID 2735839

2,3-dihydro-benzo[1,4]dioxine-2-carbonitrile

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1C(OC2=CC=CC=C2O1)C#N
InChI
InChI=1S/C9H7NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,6H2
InChIKey
DNLJHDDOVWQQEW-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-benzodioxine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

100
Patents

161.04768 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 128.2
[M+Na]+ 184.036898 139.0
[M-H]- 160.040404 133.0
[M+NH4]+ 179.081503 145.6
[M+K]+ 200.010838 137.0
[M+H-H2O]+ 144.044940 116.1
[M+HCOO]- 206.045881 145.4
[M+CH3COO]- 220.061531 141.1
[M+Na-2H]- 182.022346 138.3
[M]+ 161.04713142 123.6
[M]- 161.04822858 123.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe