CID 59322900

Schembl1774009

Structural Information

Molecular Formula
C13H9N3O2
SMILES
C1=CC=C(C=C1)C2=CC3=CC(=CN=C3N2)[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O2/c17-16(18)11-6-10-7-12(15-13(10)14-8-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKey
AFQJPDPILPEKME-UHFFFAOYSA-N
Compound name
5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

239.06947 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.076746 148.5
[M+Na]+ 262.058688 157.3
[M-H]- 238.062194 153.2
[M+NH4]+ 257.103293 164.5
[M+K]+ 278.032628 148.1
[M+H-H2O]+ 222.066730 144.7
[M+HCOO]- 284.067671 172.1
[M+CH3COO]- 298.083321 182.9
[M+Na-2H]- 260.044136 158.3
[M]+ 239.06892142 146.8
[M]- 239.07001858 146.8
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