CID 2799290

13610-55-4

Structural Information

Molecular Formula

C₁₀H₈N₂O₂

SMILES

C1=CC=C2C(=C1)N(C(=O)O2)CCC#N

InChI

InChI=1S/C10H8N2O2/c11-6-3-7-12-8-4-1-2-5-9(8)14-10(12)13/h1-2,4-5H,3,7H2

InChIKey

CAVKDMJWXRXNJH-UHFFFAOYSA-N

Compound name

3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 188.05858 Da
Monoisotopic Mass: 1.0
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]+	189.065856	136.8
[M+Na]+	211.047798	150.2
[M-H]-	187.051304	140.3
[M+NH4]+	206.092403	155.0
[M+K]+	227.021738	146.4
[M+H-H2O]+	171.055840	123.7
[M+HCOO]-	233.056781	157.6
[M+CH3COO]-	247.072431	193.1
[M+Na-2H]-	209.033246	144.6
[M]+	188.05803142	136.3
[M]-	188.05912858	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.