CID 25299

3,4-dioxo-2,5-diphenylhexanedinitrile

Structural Information

Molecular Formula
C18H12N2O2
SMILES
C1=CC=C(C=C1)C(C#N)C(=O)C(=O)C(C#N)C2=CC=CC=C2
InChI
InChI=1S/C18H12N2O2/c19-11-15(13-7-3-1-4-8-13)17(21)18(22)16(12-20)14-9-5-2-6-10-14/h1-10,15-16H
InChIKey
WGUBEMUTFOZPGM-UHFFFAOYSA-N
Compound name
3,4-dioxo-2,5-diphenylhexanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

288.08987 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.09715 183.9
[M+Na]+ 311.07909 192.0
[M-H]- 287.08259 187.5
[M+NH4]+ 306.12369 192.9
[M+K]+ 327.05303 185.5
[M+H-H2O]+ 271.08713 167.0
[M+HCOO]- 333.08807 193.6
[M+CH3COO]- 347.10372 227.5
[M+Na-2H]- 309.06454 181.9
[M]+ 288.08932 174.6
[M]- 288.09042 174.6
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