CID 19707948

85915-44-2

Structural Information

Molecular Formula

C₆H₃ClN₂O

SMILES

C1=CC(=C(N=C1)Cl)N=C=O

InChI

InChI=1S/C6H3ClN2O/c7-6-5(9-4-10)2-1-3-8-6/h1-3H

InChIKey

SNLGWQDZZCGFHJ-UHFFFAOYSA-N

Compound name

2-chloro-3-isocyanatopyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 153.9934 Da
Monoisotopic Mass: 2.6
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]+	155.000676	124.9
[M+Na]+	176.982618	135.5
[M-H]-	152.986124	129.0
[M+NH4]+	172.027223	146.1
[M+K]+	192.956558	132.5
[M+H-H2O]+	136.990660	119.2
[M+HCOO]-	198.991601	147.7
[M+CH3COO]-	213.007251	176.9
[M+Na-2H]-	174.968066	134.4
[M]+	153.99285142	127.6
[M]-	153.99394858	127.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe