CID 3079271

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

Structural Information

Molecular Formula
C16H22N4O3
SMILES
CN1CCC2=NN=C(N2CC1)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C16H22N4O3/c1-19-6-5-14-17-18-16(20(14)8-7-19)11-9-12(21-2)15(23-4)13(10-11)22-3/h9-10H,5-8H2,1-4H3
InChIKey
GFDNGCNIXDIPMV-UHFFFAOYSA-N
Compound name
7-methyl-3-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1692 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.17648 175.5
[M+Na]+ 341.15842 186.3
[M+NH4]+ 336.20302 180.8
[M+K]+ 357.13236 183.6
[M-H]- 317.16192 176.4
[M+Na-2H]- 339.14387 179.6
[M]+ 318.16865 177.2
[M]- 318.16975 177.2
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.