CID 278806

18091-77-5

Structural Information

Molecular Formula
C12H7N5
SMILES
C1=CC=C2C(=C1)C3=NC4=C(N3N=N2)C=NC=C4
InChI
InChI=1S/C12H7N5/c1-2-4-9-8(3-1)12-14-10-5-6-13-7-11(10)17(12)16-15-9/h1-7H
InChIKey
DGKJAQSECLEWLA-UHFFFAOYSA-N
Compound name
8,9,10,13,17-pentazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.07014 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.07742 146.8
[M+Na]+ 244.05936 161.0
[M-H]- 220.06286 147.8
[M+NH4]+ 239.10396 163.3
[M+K]+ 260.03330 154.4
[M+H-H2O]+ 204.06740 136.7
[M+HCOO]- 266.06834 166.4
[M+CH3COO]- 280.08399 159.7
[M+Na-2H]- 242.04481 159.5
[M]+ 221.06959 150.8
[M]- 221.07069 150.8
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.