CID 82279990

911067-99-7

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂

SMILES

CC(C)N1C(=CC(=N1)C2=CC=CC=C2)C(=O)O

InChI

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

InChIKey

BIZIGKJKZFVXTM-UHFFFAOYSA-N

Compound name

5-phenyl-2-propan-2-ylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 230.10553 Da
Monoisotopic Mass: 2.5
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]+	231.11281	152.1
[M+Na]+	253.09475	164.3
[M+NH4]+	248.13935	158.9
[M+K]+	269.06869	161.0
[M-H]-	229.09825	153.5
[M+Na-2H]-	251.08020	158.5
[M]+	230.10498	154.1
[M]-	230.10608	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe