CID 793026

32710-88-6

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂

SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)CC(=O)O

InChI

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

InChIKey

MPWLWTMWAUYATE-UHFFFAOYSA-N

Compound name

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 6
Patents: 230.10553 Da
Monoisotopic Mass: 2.2
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]+	231.11281	152.4
[M+Na]+	253.09475	165.3
[M+NH4]+	248.13935	159.3
[M+K]+	269.06869	161.4
[M-H]-	229.09825	154.0
[M+Na-2H]-	251.08020	158.8
[M]+	230.10498	154.5
[M]-	230.10608	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe