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

33
Patents

239.06947 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.07675 148.5
[M+Na]+ 262.05869 157.3
[M-H]- 238.06219 153.2
[M+NH4]+ 257.10329 164.5
[M+K]+ 278.03263 148.1
[M+H-H2O]+ 222.06673 144.7
[M+HCOO]- 284.06767 172.1
[M+CH3COO]- 298.08332 182.9
[M+Na-2H]- 260.04414 158.3
[M]+ 239.06892 146.8
[M]- 239.07002 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