CID 25248374

1071814-43-1

Structural Information

Molecular Formula

C₆H₇N₃

SMILES

CN1C(=CC=N1)CC#N

InChI

InChI=1S/C6H7N3/c1-9-6(2-4-7)3-5-8-9/h3,5H,2H2,1H3

InChIKey

PYXBEBZQSMLHTC-UHFFFAOYSA-N

Compound name

2-(2-methylpyrazol-3-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 121.063995 Da
Monoisotopic Mass: -0.1
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]+	122.071271	120.1
[M+Na]+	144.053213	130.9
[M-H]-	120.056719	120.6
[M+NH4]+	139.097818	139.3
[M+K]+	160.027153	129.3
[M+H-H2O]+	104.061255	106.3
[M+HCOO]-	166.062196	139.9
[M+CH3COO]-	180.077846	183.6
[M+Na-2H]-	142.038661	126.5
[M]+	121.06344642	115.7
[M]-	121.06454358	115.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe