CID 129741693

1388050-64-3

Structural Information

Molecular Formula
C6H4N4O3
SMILES
C1=C(C=NC2=C1NC(=O)N2)[N+](=O)[O-]
InChI
InChI=1S/C6H4N4O3/c11-6-8-4-1-3(10(12)13)2-7-5(4)9-6/h1-2H,(H2,7,8,9,11)
InChIKey
NXRRVTZDFUETHB-UHFFFAOYSA-N
Compound name
6-nitro-1,3-dihydroimidazo[4,5-b]pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

180.02834 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.035616 129.1
[M+Na]+ 203.017558 139.7
[M-H]- 179.021064 128.7
[M+NH4]+ 198.062163 146.0
[M+K]+ 218.991498 131.7
[M+H-H2O]+ 163.025600 126.8
[M+HCOO]- 225.026541 151.4
[M+CH3COO]- 239.042191 167.1
[M+Na-2H]- 201.003006 140.2
[M]+ 180.02779142 126.8
[M]- 180.02888858 126.8
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