CID 171367

54708-68-8

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₂

SMILES

CNC(=O)C1=NN(C(=C1)OC)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C12H12ClN3O2/c1-14-12(17)10-7-11(18-2)16(15-10)9-5-3-4-8(13)6-9/h3-7H,1-2H3,(H,14,17)

InChIKey

FBCZATUQGDWDIU-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-5-methoxy-N-methylpyrazole-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 265.0618 Da
Monoisotopic Mass: 2.4
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]+	266.06908	157.2
[M+Na]+	288.05102	167.1
[M-H]-	264.05452	162.1
[M+NH4]+	283.09562	173.7
[M+K]+	304.02496	162.8
[M+H-H2O]+	248.05906	149.3
[M+HCOO]-	310.06000	176.4
[M+CH3COO]-	324.07565	196.8
[M+Na-2H]-	286.03647	160.4
[M]+	265.06125	161.3
[M]-	265.06235	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe