CID 588819

512809-90-4

Structural Information

Molecular Formula

C₁₀H₉ClFN₃

SMILES

C1=CC(=C(C(=C1)Cl)CN2C=CC(=N2)N)F

InChI

InChI=1S/C10H9ClFN3/c11-8-2-1-3-9(12)7(8)6-15-5-4-10(13)14-15/h1-5H,6H2,(H2,13,14)

InChIKey

ADERVFSKRRBTBO-UHFFFAOYSA-N

Compound name

1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 225.0469 Da
Monoisotopic Mass: 2.2
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]+	226.05418	145.4
[M+Na]+	248.03612	156.4
[M-H]-	224.03962	148.3
[M+NH4]+	243.08072	163.4
[M+K]+	264.01006	150.6
[M+H-H2O]+	208.04416	136.9
[M+HCOO]-	270.04510	163.9
[M+CH3COO]-	284.06075	158.3
[M+Na-2H]-	246.02157	149.1
[M]+	225.04635	145.2
[M]-	225.04745	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe