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]+ 198.950166 126.5
[M+Na]+ 220.932108 139.3
[M-H]- 196.935614 133.2
[M+NH4]+ 215.976713 148.6
[M+K]+ 236.906048 129.0
[M+H-H2O]+ 180.940150 125.8
[M+HCOO]- 242.941091 151.2
[M+CH3COO]- 256.956741 183.5
[M+Na-2H]- 218.917556 137.6
[M]+ 197.94234142 145.9
[M]- 197.94343858 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