CID 212931

Dinitro-2,2' tolane

Structural Information

Molecular Formula
C14H8N2O4
SMILES
C1=CC=C(C(=C1)C#CC2=CC=CC=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H8N2O4/c17-15(18)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(19)20/h1-8H
InChIKey
NGAAWVNDUVZWCT-UHFFFAOYSA-N
Compound name
1-nitro-2-[2-(2-nitrophenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

268.0484 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05568 163.9
[M+Na]+ 291.03762 178.5
[M+NH4]+ 286.08222 168.2
[M+K]+ 307.01156 172.5
[M-H]- 267.04112 162.2
[M+Na-2H]- 289.02307 168.5
[M]+ 268.04785 164.6
[M]- 268.04895 164.6
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