CID 5279595

9h-bis[1,2,4]triazolo[3,4-d:4',3'-a][1,5]benzodiazepine

Structural Information

Molecular Formula
C11H8N6
SMILES
C1C2=NN=CN2C3=CC=CC=C3N4C1=NN=C4
InChI
InChI=1S/C11H8N6/c1-2-4-9-8(3-1)16-6-12-14-10(16)5-11-15-13-7-17(9)11/h1-4,6-7H,5H2
InChIKey
PSFKHVNQXDBOMM-UHFFFAOYSA-N
Compound name
2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

224.08104 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.08832 147.3
[M+Na]+ 247.07026 160.8
[M-H]- 223.07376 149.4
[M+NH4]+ 242.11486 163.5
[M+K]+ 263.04420 157.7
[M+H-H2O]+ 207.07830 136.1
[M+HCOO]- 269.07924 165.4
[M+CH3COO]- 283.09489 159.6
[M+Na-2H]- 245.05571 155.4
[M]+ 224.08049 148.3
[M]- 224.08159 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.