CID 2777578

116344-17-3

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂

SMILES

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

InChI

InChI=1S/C13H14N2O2/c1-2-6-12-11(13(16)17)9-14-15(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)

InChIKey

CBYITWPSSDTYTN-UHFFFAOYSA-N

Compound name

1-phenyl-5-propylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 230.10553 Da
Monoisotopic Mass: 2.6
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]+	231.11281	152.5
[M+Na]+	253.09475	165.0
[M+NH4]+	248.13935	159.4
[M+K]+	269.06869	160.9
[M-H]-	229.09825	154.1
[M+Na-2H]-	251.08020	159.1
[M]+	230.10498	154.5
[M]-	230.10608	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe