CID 129963438

2839143-32-5

Structural Information

Molecular Formula

C₆H₇ClF₃N₃

SMILES

CN1C(=C(C(=N1)C(F)(F)F)CN)Cl

InChI

InChI=1S/C6H7ClF3N3/c1-13-5(7)3(2-11)4(12-13)6(8,9)10/h2,11H2,1H3

InChIKey

NBMXCLLRKMGMJY-UHFFFAOYSA-N

Compound name

[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 213.02806 Da
Monoisotopic Mass: 1.0
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]+	214.03534	138.5
[M+Na]+	236.01728	150.3
[M-H]-	212.02078	136.0
[M+NH4]+	231.06188	157.4
[M+K]+	251.99122	145.8
[M+H-H2O]+	196.02532	130.3
[M+HCOO]-	258.02626	153.1
[M+CH3COO]-	272.04191	187.1
[M+Na-2H]-	234.00273	141.5
[M]+	213.02751	136.0
[M]-	213.02861	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe