CID 375327

Nsc654901

Structural Information

Molecular Formula
C19H10N4
SMILES
C1=CC=C2C(=C1)C=CN3C2=C(C4=NC5=CC=CC=C5N=C43)C#N
InChI
InChI=1S/C19H10N4/c20-11-14-17-19(22-16-8-4-3-7-15(16)21-17)23-10-9-12-5-1-2-6-13(12)18(14)23/h1-10H
InChIKey
SMVIZDJMEDIIJZ-UHFFFAOYSA-N
Compound name
1,3,10-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,12,14,16,18,20-decaene-12-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.09055 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.09783 172.6
[M+Na]+ 317.07977 188.3
[M-H]- 293.08327 174.4
[M+NH4]+ 312.12437 187.4
[M+K]+ 333.05371 175.3
[M+H-H2O]+ 277.08781 156.0
[M+HCOO]- 339.08875 188.0
[M+CH3COO]- 353.10440 182.4
[M+Na-2H]- 315.06522 180.8
[M]+ 294.09000 170.9
[M]- 294.09110 170.9
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.