CID 15145035

139347-65-2

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂O

SMILES

CC(C)C1=NN(C(=C1C=O)Cl)C2=CC=CC=C2

InChI

InChI=1S/C13H13ClN2O/c1-9(2)12-11(8-17)13(14)16(15-12)10-6-4-3-5-7-10/h3-9H,1-2H3

InChIKey

OSPKUZNNNGNAAC-UHFFFAOYSA-N

Compound name

5-chloro-1-phenyl-3-propan-2-ylpyrazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 248.07164 Da
Monoisotopic Mass: 3.5
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]+	249.078916	154.1
[M+Na]+	271.060858	164.5
[M-H]-	247.064364	158.6
[M+NH4]+	266.105463	171.6
[M+K]+	287.034798	159.4
[M+H-H2O]+	231.068900	146.4
[M+HCOO]-	293.069841	171.6
[M+CH3COO]-	307.085491	193.4
[M+Na-2H]-	269.046306	156.2
[M]+	248.07109142	157.8
[M]-	248.07218858	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe