CID 367150

Nsc636615

Structural Information

Molecular Formula
C12H7N3O3
SMILES
C1=CC(=CC=C1C=C2C(=O)NC(=O)NC2=O)C#N
InChI
InChI=1S/C12H7N3O3/c13-6-8-3-1-7(2-4-8)5-9-10(16)14-12(18)15-11(9)17/h1-5H,(H2,14,15,16,17,18)
InChIKey
CBVJTZOGNARWMM-UHFFFAOYSA-N
Compound name
4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

241.04874 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05602 154.5
[M+Na]+ 264.03796 164.4
[M-H]- 240.04146 155.0
[M+NH4]+ 259.08256 166.2
[M+K]+ 280.01190 158.0
[M+H-H2O]+ 224.04600 140.2
[M+HCOO]- 286.04694 167.6
[M+CH3COO]- 300.06259 197.6
[M+Na-2H]- 262.02341 156.4
[M]+ 241.04819 144.0
[M]- 241.04929 144.0
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