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-nitro-2-pyridinyl)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]+ 244.955626 139.8
[M+Na]+ 266.937568 151.6
[M-H]- 242.941074 145.5
[M+NH4]+ 261.982173 159.0
[M+K]+ 282.911508 137.6
[M+H-H2O]+ 226.945610 143.4
[M+HCOO]- 288.946551 161.8
[M+CH3COO]- 302.962201 183.7
[M+Na-2H]- 264.923016 148.5
[M]+ 243.94780142 158.4
[M]- 243.94889858 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.