CID 63716691

1787904-43-1

Structural Information

Molecular Formula

C₈H₁₆N₄

SMILES

CCC(C)C1=NNC(=N1)C(C)N

InChI

InChI=1S/C8H16N4/c1-4-5(2)7-10-8(6(3)9)12-11-7/h5-6H,4,9H2,1-3H3,(H,10,11,12)

InChIKey

BGBBOYOXJQCQHL-UHFFFAOYSA-N

Compound name

1-(3-butan-2-yl-1H-1,2,4-triazol-5-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 168.1375 Da
Monoisotopic Mass: 0.8
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]+	169.144776	140.3
[M+Na]+	191.126718	147.3
[M-H]-	167.130224	138.3
[M+NH4]+	186.171323	157.5
[M+K]+	207.100658	145.3
[M+H-H2O]+	151.134760	132.5
[M+HCOO]-	213.135701	158.9
[M+CH3COO]-	227.151351	181.1
[M+Na-2H]-	189.112166	142.3
[M]+	168.13695142	137.6
[M]-	168.13804858	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe