CID 7017706

1004643-48-4

Structural Information

Molecular Formula

C₁₁H₁₂ClN₃

SMILES

CC1=CC(=NN1CC2=CC(=CC=C2)Cl)N

InChI

InChI=1S/C11H12ClN3/c1-8-5-11(13)14-15(8)7-9-3-2-4-10(12)6-9/h2-6H,7H2,1H3,(H2,13,14)

InChIKey

UPONGTHMVCZGEI-UHFFFAOYSA-N

Compound name

1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 221.07198 Da
Monoisotopic Mass: 2.5
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]+	222.07926	148.1
[M+Na]+	244.06120	158.7
[M-H]-	220.06470	152.3
[M+NH4]+	239.10580	166.4
[M+K]+	260.03514	153.1
[M+H-H2O]+	204.06924	140.5
[M+HCOO]-	266.07018	167.3
[M+CH3COO]-	280.08583	161.2
[M+Na-2H]-	242.04665	151.8
[M]+	221.07143	149.3
[M]-	221.07253	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe