CID 72213745

2-bromo-5-isocyanatopyridine

Structural Information

Molecular Formula
C6H3BrN2O
SMILES
C1=CC(=NC=C1N=C=O)Br
InChI
InChI=1S/C6H3BrN2O/c7-6-2-1-5(3-8-6)9-4-10/h1-3H
InChIKey
OUGLVBORJWXDIP-UHFFFAOYSA-N
Compound name
2-bromo-5-isocyanatopyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

197.94289 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.95017 126.5
[M+Na]+ 220.93211 139.3
[M-H]- 196.93561 133.2
[M+NH4]+ 215.97671 148.6
[M+K]+ 236.90605 129.0
[M+H-H2O]+ 180.94015 125.8
[M+HCOO]- 242.94109 151.2
[M+CH3COO]- 256.95674 183.5
[M+Na-2H]- 218.91756 137.6
[M]+ 197.94234 145.9
[M]- 197.94344 145.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe