CID 6455571

Propanedinitrile, ((4-((4-nitrobenzoyl)oxy)phenyl)methylene)-

Structural Information

Molecular Formula
C17H9N3O4
SMILES
C1=CC(=CC=C1C=C(C#N)C#N)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H9N3O4/c18-10-13(11-19)9-12-1-7-16(8-2-12)24-17(21)14-3-5-15(6-4-14)20(22)23/h1-9H
InChIKey
ONQHEUFDNICPMX-UHFFFAOYSA-N
Compound name
[4-(2,2-dicyanoethenyl)phenyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

292
Patents

319.0593 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06658 192.2
[M+Na]+ 342.04852 200.3
[M-H]- 318.05202 195.8
[M+NH4]+ 337.09312 199.9
[M+K]+ 358.02246 192.0
[M+H-H2O]+ 302.05656 178.0
[M+HCOO]- 364.05750 203.6
[M+CH3COO]- 378.07315 225.8
[M+Na-2H]- 340.03397 191.2
[M]+ 319.05875 182.7
[M]- 319.05985 182.7
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