CID 362452

Nsc626399

Structural Information

Molecular Formula
C14H7N3O6
SMILES
C1=CC(=CC=C1C2=[N+](C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H7N3O6/c18-14-11-7-10(17(22)23)5-6-12(11)15(19)13(14)8-1-3-9(4-2-8)16(20)21/h1-7H
InChIKey
GJKFKVICLPOMSJ-UHFFFAOYSA-N
Compound name
5-nitro-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.03348 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04076 175.1
[M+Na]+ 336.02270 180.6
[M-H]- 312.02620 180.6
[M+NH4]+ 331.06730 186.4
[M+K]+ 351.99664 164.6
[M+H-H2O]+ 296.03074 179.5
[M+HCOO]- 358.03168 196.9
[M+CH3COO]- 372.04733 188.1
[M+Na-2H]- 334.00815 184.1
[M]+ 313.03293 170.4
[M]- 313.03403 170.4
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

No patent data available for this compound.