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]+ 229.144776 151.5
[M+Na]+ 251.126718 158.1
[M-H]- 227.130224 155.9
[M+NH4]+ 246.171323 166.7
[M+K]+ 267.100658 157.1
[M+H-H2O]+ 211.134760 141.5
[M+HCOO]- 273.135701 169.9
[M+CH3COO]- 287.151351 162.3
[M+Na-2H]- 249.112166 156.0
[M]+ 228.13695142 144.9
[M]- 228.13804858 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.