CID 4737346

2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile

Structural Information

Molecular Formula
C10H9NO2
SMILES
C1COC2=C(O1)C=CC(=C2)CC#N
InChI
InChI=1S/C10H9NO2/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h1-2,7H,3,5-6H2
InChIKey
ZONLKONEGHMVBB-UHFFFAOYSA-N
Compound name
2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

175.06332 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.070596 132.4
[M+Na]+ 198.052538 142.7
[M-H]- 174.056044 137.0
[M+NH4]+ 193.097143 149.2
[M+K]+ 214.026478 140.5
[M+H-H2O]+ 158.060580 120.0
[M+HCOO]- 220.061521 149.2
[M+CH3COO]- 234.077171 144.9
[M+Na-2H]- 196.037986 141.9
[M]+ 175.06277142 128.1
[M]- 175.06386858 128.1
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