CID 5279597

9h-bis[1,2,4]triazolo[3,4-d:4',3'-a][1,5]benzodiazepine, 6,12-diethyl-

Structural Information

Molecular Formula
C15H16N6
SMILES
CCC1=NN=C2N1C3=CC=CC=C3N4C(=NN=C4CC)C2
InChI
InChI=1S/C15H16N6/c1-3-12-16-18-14-9-15-19-17-13(4-2)21(15)11-8-6-5-7-10(11)20(12)14/h5-8H,3-4,9H2,1-2H3
InChIKey
INOAZHRHJVUKER-UHFFFAOYSA-N
Compound name
3,11-diethyl-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

280.14365 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.15093 167.0
[M+Na]+ 303.13287 180.4
[M-H]- 279.13637 169.2
[M+NH4]+ 298.17747 181.6
[M+K]+ 319.10681 176.5
[M+H-H2O]+ 263.14091 155.6
[M+HCOO]- 325.14185 183.7
[M+CH3COO]- 339.15750 178.2
[M+Na-2H]- 301.11832 171.5
[M]+ 280.14310 169.9
[M]- 280.14420 169.9
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.