CID 2734808

174092-82-1

Structural Information

Molecular Formula
C9H7NO2
SMILES
[C-]#[N+]C1=CC2=C(C=C1)OCCO2
InChI
InChI=1S/C9H7NO2/c1-10-7-2-3-8-9(6-7)12-5-4-11-8/h2-3,6H,4-5H2
InChIKey
AAUQOWLQNFIDQL-UHFFFAOYSA-N
Compound name
6-isocyano-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

161.04768 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.054956 132.8
[M+Na]+ 184.036898 142.7
[M-H]- 160.040404 136.2
[M+NH4]+ 179.081503 149.1
[M+K]+ 200.010838 135.7
[M+H-H2O]+ 144.044940 125.1
[M+HCOO]- 206.045881 148.9
[M+CH3COO]- 220.061531 180.2
[M+Na-2H]- 182.022346 143.4
[M]+ 161.04713142 124.8
[M]- 161.04822858 124.8
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