CID 2113244

743444-21-5

Structural Information

Molecular Formula
C13H16N4
SMILES
C1CCC2=NN=C(N2CC1)C3=CC(=CC=C3)N
InChI
InChI=1S/C13H16N4/c14-11-6-4-5-10(9-11)13-16-15-12-7-2-1-3-8-17(12)13/h4-6,9H,1-3,7-8,14H2
InChIKey
WDFYWYRBKLWXFA-UHFFFAOYSA-N
Compound name
3-(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

6
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 151.5
[M+Na]+ 251.12672 158.1
[M-H]- 227.13022 155.9
[M+NH4]+ 246.17132 166.7
[M+K]+ 267.10066 157.1
[M+H-H2O]+ 211.13476 141.5
[M+HCOO]- 273.13570 169.9
[M+CH3COO]- 287.15135 162.3
[M+Na-2H]- 249.11217 156.0
[M]+ 228.13695 144.9
[M]- 228.13805 144.9
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.