CID 3775717

175137-15-2

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂O

SMILES

CCCC1=C(C=NN1C2=CC=CC=C2)C(=O)Cl

InChI

InChI=1S/C13H13ClN2O/c1-2-6-12-11(13(14)17)9-15-16(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3

InChIKey

WGSJOUNRMCLMHQ-UHFFFAOYSA-N

Compound name

1-phenyl-5-propylpyrazole-4-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 248.07164 Da
Monoisotopic Mass: 3.6
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	154.4
[M+Na]+	271.060858	164.0
[M-H]-	247.064364	158.6
[M+NH4]+	266.105463	171.7
[M+K]+	287.034798	158.8
[M+H-H2O]+	231.068900	146.4
[M+HCOO]-	293.069841	171.9
[M+CH3COO]-	307.085491	192.3
[M+Na-2H]-	269.046306	157.2
[M]+	248.07109142	157.7
[M]-	248.07218858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe