CID 429393

Nsc254913

Structural Information

Molecular Formula
C17H12N4O2
SMILES
C1=CC=C(C=C1)N2C(=O)N3C4C5C6C4C7C6(C5C7N3C2=O)C#N
InChI
InChI=1S/C17H12N4O2/c18-6-17-10-8-11(17)14-12(17)9(10)13(8)20-15(22)19(16(23)21(14)20)7-4-2-1-3-5-7/h1-5,8-14H
InChIKey
DLFHPYYYIIHRHQ-UHFFFAOYSA-N
Compound name
5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-12-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.09604 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10332 192.4
[M+Na]+ 327.08526 196.2
[M-H]- 303.08876 195.3
[M+NH4]+ 322.12986 189.9
[M+K]+ 343.05920 200.6
[M+H-H2O]+ 287.09330 172.3
[M+HCOO]- 349.09424 194.8
[M+CH3COO]- 363.10989 194.9
[M+Na-2H]- 325.07071 191.0
[M]+ 304.09549 213.5
[M]- 304.09659 213.5
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.