CID 15568554

3-(1h-1,2,3-triazol-1-yl)propanenitrile

Structural Information

Molecular Formula

C₅H₆N₄

SMILES

C1=CN(N=N1)CCC#N

InChI

InChI=1S/C5H6N4/c6-2-1-4-9-5-3-7-8-9/h3,5H,1,4H2

InChIKey

MBRAVVAPGNQSAJ-UHFFFAOYSA-N

Compound name

3-(triazol-1-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 122.05925 Da
Monoisotopic Mass: -0.7
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]+	123.066526	118.2
[M+Na]+	145.048468	128.1
[M-H]-	121.051974	116.8
[M+NH4]+	140.093073	135.6
[M+K]+	161.022408	127.0
[M+H-H2O]+	105.056510	103.0
[M+HCOO]-	167.057451	136.8
[M+CH3COO]-	181.073101	182.5
[M+Na-2H]-	143.033916	125.6
[M]+	122.05870142	113.4
[M]-	122.05979858	113.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe