CID 96690

Bis(3-nitrophenyl)methanone

Structural Information

Molecular Formula
C13H8N2O5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O5/c16-13(9-3-1-5-11(7-9)14(17)18)10-4-2-6-12(8-10)15(19)20/h1-8H
InChIKey
BSDKBWGNIJMCID-UHFFFAOYSA-N
Compound name
bis(3-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

244
Patents

272.04333 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.05061 159.0
[M+Na]+ 295.03255 164.0
[M-H]- 271.03605 165.6
[M+NH4]+ 290.07715 172.2
[M+K]+ 311.00649 153.5
[M+H-H2O]+ 255.04059 159.9
[M+HCOO]- 317.04153 184.0
[M+CH3COO]- 331.05718 187.0
[M+Na-2H]- 293.01800 166.6
[M]+ 272.04278 155.8
[M]- 272.04388 155.8
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