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 174.3
[M+Na]+ 291.03762 182.0
[M-H]- 267.04112 178.1
[M+NH4]+ 286.08222 186.1
[M+K]+ 307.01156 169.1
[M+H-H2O]+ 251.04566 168.5
[M+HCOO]- 313.04660 193.2
[M+CH3COO]- 327.06225 193.2
[M+Na-2H]- 289.02307 179.2
[M]+ 268.04785 165.3
[M]- 268.04895 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