CID 78178

4439-02-5

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1OC2=C(O1)C=C(C=C2)CC#N
InChI
InChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2
InChIKey
ZQPBOYASBNAXOZ-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

609
Patents

161.04768 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 128.9
[M+Na]+ 184.03690 140.5
[M-H]- 160.04040 133.8
[M+NH4]+ 179.08150 147.9
[M+K]+ 200.01084 138.3
[M+H-H2O]+ 144.04494 117.2
[M+HCOO]- 206.04588 147.9
[M+CH3COO]- 220.06153 142.4
[M+Na-2H]- 182.02235 137.5
[M]+ 161.04713 126.2
[M]- 161.04823 126.2
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