CID 24206116

1011407-34-3

Structural Information

Molecular Formula

C₁₂H₂₀N₄

SMILES

C1CCC2=NN=C(N2CC1)C3CCNCC3

InChI

InChI=1S/C12H20N4/c1-2-4-11-14-15-12(16(11)9-3-1)10-5-7-13-8-6-10/h10,13H,1-9H2

InChIKey

DVTCCRCRTAQHFQ-UHFFFAOYSA-N

Compound name

3-piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 220.1688 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	221.176076	151.7
[M+Na]+	243.158018	155.2
[M-H]-	219.161524	152.4
[M+NH4]+	238.202623	165.1
[M+K]+	259.131958	153.9
[M+H-H2O]+	203.166060	140.2
[M+HCOO]-	265.167001	163.1
[M+CH3COO]-	279.182651	160.1
[M+Na-2H]-	241.143466	154.0
[M]+	220.16825142	140.5
[M]-	220.16934858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe