CID 746455

2-{5h,6h,7h,8h,9h-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline

Structural Information

Molecular Formula
C13H16N4
SMILES
C1CCC2=NN=C(N2CC1)C3=CC=CC=C3N
InChI
InChI=1S/C13H16N4/c14-11-7-4-3-6-10(11)13-16-15-12-8-2-1-5-9-17(12)13/h3-4,6-7H,1-2,5,8-9,14H2
InChIKey
VFBYIWGNEQPFKZ-UHFFFAOYSA-N
Compound name
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

228.1375 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14478 152.4
[M+Na]+ 251.12672 162.9
[M+NH4]+ 246.17132 159.9
[M+K]+ 267.10066 159.3
[M-H]- 227.13022 155.4
[M+Na-2H]- 249.11217 159.0
[M]+ 228.13695 154.6
[M]- 228.13805 154.6
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.