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

9
Patents

268.0484 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.055676 174.3
[M+Na]+ 291.037618 182.0
[M-H]- 267.041124 178.1
[M+NH4]+ 286.082223 186.1
[M+K]+ 307.011558 169.1
[M+H-H2O]+ 251.045660 168.5
[M+HCOO]- 313.046601 193.2
[M+CH3COO]- 327.062251 193.2
[M+Na-2H]- 289.023066 179.2
[M]+ 268.04785142 165.3
[M]- 268.04894858 165.3
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