CID 367067

Nsc636395

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.