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 162.8
[M+Na]+ 295.15292 168.3
[M-H]- 271.15642 167.3
[M+NH4]+ 290.19752 176.4
[M+K]+ 311.12686 167.9
[M+H-H2O]+ 255.16096 152.2
[M+HCOO]- 317.16190 181.3
[M+CH3COO]- 331.17755 172.8
[M+Na-2H]- 293.13837 167.2
[M]+ 272.16315 159.0
[M]- 272.16425 159.0
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.