CID 2807787

Maybridge3_001457

Structural Information

Molecular Formula

C₁₄H₁₆ClN₃O

SMILES

CCCC1=C(C=NN1C)C(=O)NC2=CC=C(C=C2)Cl

InChI

InChI=1S/C14H16ClN3O/c1-3-4-13-12(9-16-18(13)2)14(19)17-11-7-5-10(15)6-8-11/h5-9H,3-4H2,1-2H3,(H,17,19)

InChIKey

OLVMWPSLEPWWCC-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)-1-methyl-5-propylpyrazole-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 277.09818 Da
Monoisotopic Mass: 2.9
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]+	278.105456	163.9
[M+Na]+	300.087398	173.0
[M-H]-	276.090904	168.3
[M+NH4]+	295.132003	180.0
[M+K]+	316.061338	167.6
[M+H-H2O]+	260.095440	155.6
[M+HCOO]-	322.096381	182.1
[M+CH3COO]-	336.112031	200.6
[M+Na-2H]-	298.072846	165.8
[M]+	277.09763142	167.2
[M]-	277.09872858	167.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.