CID 165594457

3-bromo-2-chloro-5-isocyanatopyridine

Structural Information

Molecular Formula
C6H2BrClN2O
SMILES
C1=C(C=NC(=C1Br)Cl)N=C=O
InChI
InChI=1S/C6H2BrClN2O/c7-5-1-4(10-3-11)2-9-6(5)8/h1-2H
InChIKey
BFKMKDBIANIWMX-UHFFFAOYSA-N
Compound name
3-bromo-2-chloro-5-isocyanatopyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.9039 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.91118 131.5
[M+Na]+ 254.89312 146.2
[M-H]- 230.89662 138.4
[M+NH4]+ 249.93772 153.4
[M+K]+ 270.86706 133.8
[M+H-H2O]+ 214.90116 131.7
[M+HCOO]- 276.90210 151.8
[M+CH3COO]- 290.91775 188.2
[M+Na-2H]- 252.87857 141.5
[M]+ 231.90335 153.0
[M]- 231.90445 153.0
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

No patent data available for this compound.