CID 5388847

Nsc639667

Structural Information

Molecular Formula
C16H9N3O2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)/N=C/C3=CC=C(C=C3)C#N
InChI
InChI=1S/C16H9N3O2/c17-9-11-5-7-12(8-6-11)10-18-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-8,10H/b18-10+
InChIKey
REDPFJVLTSDICA-VCHYOVAHSA-N
Compound name
4-[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0695 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.07678 165.9
[M+Na]+ 298.05872 178.1
[M-H]- 274.06222 172.1
[M+NH4]+ 293.10332 181.8
[M+K]+ 314.03266 170.5
[M+H-H2O]+ 258.06676 151.0
[M+HCOO]- 320.06770 186.6
[M+CH3COO]- 334.08335 177.0
[M+Na-2H]- 296.04417 169.3
[M]+ 275.06895 161.9
[M]- 275.07005 161.9
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.