CID 300057

80866-91-7

Structural Information

Molecular Formula
C5H4BrNO
SMILES
C1=CC=[N+](C(=C1)Br)[O-]
InChI
InChI=1S/C5H4BrNO/c6-5-3-1-2-4-7(5)8/h1-4H
InChIKey
NJCMNBWUKHLGIC-UHFFFAOYSA-N
Compound name
2-bromo-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

326
Patents

172.94763 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.95491 125.6
[M+Na]+ 195.93685 138.4
[M-H]- 171.94035 130.1
[M+NH4]+ 190.98145 147.6
[M+K]+ 211.91079 124.0
[M+H-H2O]+ 155.94489 130.9
[M+HCOO]- 217.94583 147.3
[M+CH3COO]- 231.96148 167.1
[M+Na-2H]- 193.92230 137.3
[M]+ 172.94708 142.4
[M]- 172.94818 142.4
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