CID 163671

1-(4-chlorophenyl)-5-cyano-n-methyl-1h-pyrazole-4-carboxamide

Structural Information

Molecular Formula

C₁₂H₉ClN₄O

SMILES

CNC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)Cl)C#N

InChI

InChI=1S/C12H9ClN4O/c1-15-12(18)10-7-16-17(11(10)6-14)9-4-2-8(13)3-5-9/h2-5,7H,1H3,(H,15,18)

InChIKey

GXMVCIBGYNJHSW-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-5-cyano-N-methylpyrazole-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 260.04648 Da
Monoisotopic Mass: 1.8
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]+	261.053756	158.9
[M+Na]+	283.035698	170.3
[M-H]-	259.039204	161.8
[M+NH4]+	278.080303	173.4
[M+K]+	299.009638	164.3
[M+H-H2O]+	243.043740	143.9
[M+HCOO]-	305.044681	174.1
[M+CH3COO]-	319.060331	206.6
[M+Na-2H]-	281.021146	161.2
[M]+	260.04593142	155.6
[M]-	260.04702858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe