CID 2777583

175137-17-4

Structural Information

Molecular Formula

C₁₃H₁₃ClN₂O₂

SMILES

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

InChI

InChI=1S/C13H13ClN2O2/c1-2-3-12-11(13(17)18)8-15-16(12)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3,(H,17,18)

InChIKey

RTLVBOYPVGHHGC-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 27
Patents: 264.06656 Da
Monoisotopic Mass: 3.2
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]+	265.07384	157.9
[M+Na]+	287.05578	171.7
[M+NH4]+	282.10038	165.1
[M+K]+	303.02972	166.8
[M-H]-	263.05928	159.6
[M+Na-2H]-	285.04123	164.4
[M]+	264.06601	160.5
[M]-	264.06711	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe