CID 84656709

1397706-42-1

Structural Information

Molecular Formula

C₈H₃ClN₂O

SMILES

C1=CC2=C(C=C1C#N)OC(=N2)Cl

InChI

InChI=1S/C8H3ClN2O/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H

InChIKey

ZLSAQCPQVQLJCJ-UHFFFAOYSA-N

Compound name

2-chloro-1,3-benzoxazole-6-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 177.9934 Da
Monoisotopic Mass: 2.9
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]+	179.000676	133.0
[M+Na]+	200.982618	147.9
[M-H]-	176.986124	136.5
[M+NH4]+	196.027223	152.4
[M+K]+	216.956558	142.7
[M+H-H2O]+	160.990660	120.8
[M+HCOO]-	222.991601	149.8
[M+CH3COO]-	237.007251	146.7
[M+Na-2H]-	198.968066	141.2
[M]+	177.99285142	132.9
[M]-	177.99394858	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe