CID 367156

Nsc636624

Structural Information

Molecular Formula
C17H9NO2
SMILES
C1=CC=C2C(=C1)C(=O)C(=CC3=CC=C(C=C3)C#N)C2=O
InChI
InChI=1S/C17H9NO2/c18-10-12-7-5-11(6-8-12)9-15-16(19)13-3-1-2-4-14(13)17(15)20/h1-9H
InChIKey
DNIRNENSKQBLRY-UHFFFAOYSA-N
Compound name
4-[(1,3-dioxoinden-2-ylidene)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

259.06332 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.07060 164.7
[M+Na]+ 282.05254 177.6
[M-H]- 258.05604 171.5
[M+NH4]+ 277.09714 182.5
[M+K]+ 298.02648 168.6
[M+H-H2O]+ 242.06058 151.6
[M+HCOO]- 304.06152 184.4
[M+CH3COO]- 318.07717 176.2
[M+Na-2H]- 280.03799 166.8
[M]+ 259.06277 159.8
[M]- 259.06387 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe