CID 3079269

5h-s-triazolo(4,3-a)(1,4)diazepine, 6,7,8,9-tetrahydro-8-methyl-3-(3,4,5-trimethoxyphenyl)-

Structural Information

Molecular Formula
C16H22N4O3
SMILES
CN1CCCN2C(=NN=C2C3=CC(=C(C(=C3)OC)OC)OC)C1
InChI
InChI=1S/C16H22N4O3/c1-19-6-5-7-20-14(10-19)17-18-16(20)11-8-12(21-2)15(23-4)13(9-11)22-3/h8-9H,5-7,10H2,1-4H3
InChIKey
KQXALORRVKNLHL-UHFFFAOYSA-N
Compound name
8-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1692 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.17648 174.3
[M+Na]+ 341.15842 182.5
[M-H]- 317.16192 178.5
[M+NH4]+ 336.20302 185.9
[M+K]+ 357.13236 183.2
[M+H-H2O]+ 301.16646 163.3
[M+HCOO]- 363.16740 190.4
[M+CH3COO]- 377.18305 184.3
[M+Na-2H]- 339.14387 175.5
[M]+ 318.16865 175.7
[M]- 318.16975 175.7
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.