CID 12510054

3-bromo-4-methyl-5-nitropyridine

Structural Information

Molecular Formula
C6H5BrN2O2
SMILES
CC1=C(C=NC=C1[N+](=O)[O-])Br
InChI
InChI=1S/C6H5BrN2O2/c1-4-5(7)2-8-3-6(4)9(10)11/h2-3H,1H3
InChIKey
WFCIQRPATFRBOY-UHFFFAOYSA-N
Compound name
3-bromo-4-methyl-5-nitropyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

215.95345 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.960726 134.0
[M+Na]+ 238.942668 146.4
[M-H]- 214.946174 139.8
[M+NH4]+ 233.987273 154.6
[M+K]+ 254.916608 132.4
[M+H-H2O]+ 198.950710 138.0
[M+HCOO]- 260.951651 156.9
[M+CH3COO]- 274.967301 179.3
[M+Na-2H]- 236.928116 144.2
[M]+ 215.95290142 152.3
[M]- 215.95399858 152.3
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