CID 78136

4421-09-4

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)C#N

InChI

InChI=1S/C8H5NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,5H2

InChIKey

PKRWWZCDLJSJIF-UHFFFAOYSA-N

Compound name

1,3-benzodioxole-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 451
Patents: 147.03203 Da
Monoisotopic Mass: 1.3
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]+	148.03931	124.7
[M+Na]+	170.02125	136.7
[M-H]-	146.02475	129.7
[M+NH4]+	165.06585	144.2
[M+K]+	185.99519	134.7
[M+H-H2O]+	130.02929	113.1
[M+HCOO]-	192.03023	144.0
[M+CH3COO]-	206.04588	138.6
[M+Na-2H]-	168.00670	133.8
[M]+	147.03148	121.7
[M]-	147.03258	121.7

Literature stripe

literature stripe

Patent stripe

patents stripe