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]+ 319.176476 174.3
[M+Na]+ 341.158418 182.5
[M-H]- 317.161924 178.5
[M+NH4]+ 336.203023 185.9
[M+K]+ 357.132358 183.2
[M+H-H2O]+ 301.166460 163.3
[M+HCOO]- 363.167401 190.4
[M+CH3COO]- 377.183051 184.3
[M+Na-2H]- 339.143866 175.5
[M]+ 318.16865142 175.7
[M]- 318.16974858 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.