CID 246564

83-10-3

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C12H12N2O3/c1-8-10(12(16)17)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,16,17)

InChIKey

DHFYEFAILLBNHD-UHFFFAOYSA-N

Compound name

1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 143
Patents: 232.0848 Da
Monoisotopic Mass: 0.9
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]+	233.09208	148.2
[M+Na]+	255.07402	159.0
[M-H]-	231.07752	152.5
[M+NH4]+	250.11862	165.1
[M+K]+	271.04796	155.6
[M+H-H2O]+	215.08206	141.0
[M+HCOO]-	277.08300	170.0
[M+CH3COO]-	291.09865	188.9
[M+Na-2H]-	253.05947	150.4
[M]+	232.08425	150.5
[M]-	232.08535	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe