CID 45790029

954240-89-2

Structural Information

Molecular Formula
C6H3BrN2O4
SMILES
C1=C(C=NC(=C1[N+](=O)[O-])C(=O)O)Br
InChI
InChI=1S/C6H3BrN2O4/c7-3-1-4(9(12)13)5(6(10)11)8-2-3/h1-2H,(H,10,11)
InChIKey
NLHXGZDQNSRWHH-UHFFFAOYSA-N
Compound name
5-bromo-3-nitropyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

245.92763 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.93491 137.9
[M+Na]+ 268.91685 149.4
[M-H]- 244.92035 142.4
[M+NH4]+ 263.96145 156.2
[M+K]+ 284.89079 135.2
[M+H-H2O]+ 228.92489 141.5
[M+HCOO]- 290.92583 158.9
[M+CH3COO]- 304.94148 180.3
[M+Na-2H]- 266.90230 146.8
[M]+ 245.92708 155.6
[M]- 245.92818 155.6
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

patents stripe