CID 2386043

750614-22-3

Structural Information

Molecular Formula
C15H20N4O
SMILES
COC1=CC=CC(=C1)NCC2=NN=C3N2CCCCC3
InChI
InChI=1S/C15H20N4O/c1-20-13-7-5-6-12(10-13)16-11-15-18-17-14-8-3-2-4-9-19(14)15/h5-7,10,16H,2-4,8-9,11H2,1H3
InChIKey
KSGAOOFLLRQUFN-UHFFFAOYSA-N
Compound name
3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

272.1637 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.17098 164.2
[M+Na]+ 295.15292 174.0
[M+NH4]+ 290.19752 170.9
[M+K]+ 311.12686 170.2
[M-H]- 271.15642 166.8
[M+Na-2H]- 293.13837 170.2
[M]+ 272.16315 166.1
[M]- 272.16425 166.1
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.