CID 72208170

1363382-81-3

Structural Information

Molecular Formula
C7H5BrN2O3
SMILES
CC(=O)C1=C(C=C(C=N1)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrN2O3/c1-4(11)7-6(10(12)13)2-5(8)3-9-7/h2-3H,1H3
InChIKey
QPUXVERERDQWCV-UHFFFAOYSA-N
Compound name
1-(5-bromo-3-nitropyridin-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.94835 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.95563 139.8
[M+Na]+ 266.93757 151.6
[M-H]- 242.94107 145.5
[M+NH4]+ 261.98217 159.0
[M+K]+ 282.91151 137.6
[M+H-H2O]+ 226.94561 143.4
[M+HCOO]- 288.94655 161.8
[M+CH3COO]- 302.96220 183.7
[M+Na-2H]- 264.92302 148.5
[M]+ 243.94780 158.4
[M]- 243.94890 158.4
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.