CID 278857

Nsc128797

Structural Information

Molecular Formula
C17H11N3
SMILES
C1=CC=C2C(=C1)C=CC3=C2N=C4N3NC5=CC=CC=C54
InChI
InChI=1S/C17H11N3/c1-2-6-12-11(5-1)9-10-15-16(12)18-17-13-7-3-4-8-14(13)19-20(15)17/h1-10,19H
InChIKey
KEBWLGQPGFPPER-UHFFFAOYSA-N
Compound name
2,3,11-triazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,10,13,15,17,19-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.0953 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.10258 155.3
[M+Na]+ 280.08452 169.8
[M-H]- 256.08802 159.7
[M+NH4]+ 275.12912 175.5
[M+K]+ 296.05846 161.6
[M+H-H2O]+ 240.09256 147.3
[M+HCOO]- 302.09350 176.6
[M+CH3COO]- 316.10915 168.7
[M+Na-2H]- 278.06997 164.7
[M]+ 257.09475 159.9
[M]- 257.09585 159.9
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.