CID 17750407

1015936-59-0

Structural Information

Molecular Formula

C₇H₉N₃

SMILES

CC1=NN(C(=C1)CC#N)C

InChI

InChI=1S/C7H9N3/c1-6-5-7(3-4-8)10(2)9-6/h5H,3H2,1-2H3

InChIKey

VPBGVTAMFWMYNW-UHFFFAOYSA-N

Compound name

2-(2,5-dimethylpyrazol-3-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 135.07965 Da
Monoisotopic Mass: 0.3
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]+	136.08693	123.7
[M+Na]+	158.06887	135.0
[M-H]-	134.07237	124.5
[M+NH4]+	153.11347	142.8
[M+K]+	174.04281	133.2
[M+H-H2O]+	118.07691	110.1
[M+HCOO]-	180.07785	143.3
[M+CH3COO]-	194.09350	187.3
[M+Na-2H]-	156.05432	129.1
[M]+	135.07910	120.0
[M]-	135.08020	120.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe