CID 11636796

4-isocyanatopyridine

Structural Information

Molecular Formula
C6H4N2O
SMILES
C1=CN=CC=C1N=C=O
InChI
InChI=1S/C6H4N2O/c9-5-8-6-1-3-7-4-2-6/h1-4H
InChIKey
IGGZHDMWZNFDBQ-UHFFFAOYSA-N
Compound name
4-isocyanatopyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

242
Patents

120.032364 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.03964 118.6
[M+Na]+ 143.02158 127.5
[M-H]- 119.02509 122.6
[M+NH4]+ 138.06619 140.0
[M+K]+ 158.99552 126.5
[M+H-H2O]+ 103.02962 112.0
[M+HCOO]- 165.03056 146.1
[M+CH3COO]- 179.04622 171.9
[M+Na-2H]- 141.00703 129.5
[M]+ 120.03182 119.0
[M]- 120.03291 119.0
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