CID 50896767

1-methyl-5-(trifluoromethyl)-1h-pyrazole-3-carbonitrile

Structural Information

Molecular Formula

C₆H₄F₃N₃

SMILES

CN1C(=CC(=N1)C#N)C(F)(F)F

InChI

InChI=1S/C6H4F3N3/c1-12-5(6(7,8)9)2-4(3-10)11-12/h2H,1H3

InChIKey

ALNXJJCINNCYQF-UHFFFAOYSA-N

Compound name

1-methyl-5-(trifluoromethyl)pyrazole-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 175.03574 Da
Monoisotopic Mass: 1.2
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]+	176.04302	125.5
[M+Na]+	198.02496	137.1
[M-H]-	174.02846	122.8
[M+NH4]+	193.06956	142.8
[M+K]+	213.99890	135.2
[M+H-H2O]+	158.03300	110.0
[M+HCOO]-	220.03394	141.0
[M+CH3COO]-	234.04959	191.7
[M+Na-2H]-	196.01041	130.3
[M]+	175.03519	117.5
[M]-	175.03629	117.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe