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

12
Patents

288.08987 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.097146 183.9
[M+Na]+ 311.079088 192.0
[M-H]- 287.082594 187.5
[M+NH4]+ 306.123693 192.9
[M+K]+ 327.053028 185.5
[M+H-H2O]+ 271.087130 167.0
[M+HCOO]- 333.088071 193.6
[M+CH3COO]- 347.103721 227.5
[M+Na-2H]- 309.064536 181.9
[M]+ 288.08932142 174.6
[M]- 288.09041858 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