CID 3079268

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

Structural Information

Molecular Formula
C12H15N5
SMILES
CN1CCCN2C(=NN=C2C3=CC=NC=C3)C1
InChI
InChI=1S/C12H15N5/c1-16-7-2-8-17-11(9-16)14-15-12(17)10-3-5-13-6-4-10/h3-6H,2,7-9H2,1H3
InChIKey
NMZORDZOUYGQES-UHFFFAOYSA-N
Compound name
8-methyl-3-pyridin-4-yl-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

229.13275 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.14003 152.0
[M+Na]+ 252.12197 160.1
[M-H]- 228.12547 154.2
[M+NH4]+ 247.16657 165.0
[M+K]+ 268.09591 158.9
[M+H-H2O]+ 212.13001 139.7
[M+HCOO]- 274.13095 167.6
[M+CH3COO]- 288.14660 162.4
[M+Na-2H]- 250.10742 156.9
[M]+ 229.13220 147.5
[M]- 229.13330 147.5
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.