CID 253624

65200-02-4

Structural Information

Molecular Formula
C14H9N3O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C=CC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O6/c18-15(19)12-3-1-2-10(8-12)4-5-11-6-7-13(16(20)21)9-14(11)17(22)23/h1-9H
InChIKey
OUXDWRIVHNBVLH-UHFFFAOYSA-N
Compound name
2,4-dinitro-1-[2-(3-nitrophenyl)ethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.04913 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05641 174.8
[M+Na]+ 338.03835 178.2
[M-H]- 314.04185 180.7
[M+NH4]+ 333.08295 184.7
[M+K]+ 354.01229 163.2
[M+H-H2O]+ 298.04639 178.7
[M+HCOO]- 360.04733 199.0
[M+CH3COO]- 374.06298 191.3
[M+Na-2H]- 336.02380 182.7
[M]+ 315.04858 169.5
[M]- 315.04968 169.5
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