CID 5279601

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

Structural Information

Molecular Formula
C16H18N6
SMILES
CCC1=NN=C2N1C3=CC=CC=C3N4C(=NN=C4C2C)CC
InChI
InChI=1S/C16H18N6/c1-4-13-17-19-15-10(3)16-20-18-14(5-2)22(16)12-9-7-6-8-11(12)21(13)15/h6-10H,4-5H2,1-3H3
InChIKey
GAZALPIJVSKXOU-UHFFFAOYSA-N
Compound name
3,11-diethyl-7-methyl-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

294.1593 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.16658 172.5
[M+Na]+ 317.14852 186.3
[M-H]- 293.15202 174.9
[M+NH4]+ 312.19312 186.9
[M+K]+ 333.12246 182.2
[M+H-H2O]+ 277.15656 161.2
[M+HCOO]- 339.15750 188.8
[M+CH3COO]- 353.17315 183.5
[M+Na-2H]- 315.13397 175.7
[M]+ 294.15875 176.0
[M]- 294.15985 176.0
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.