CID 109029

60875-16-3

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₃

SMILES

CC1=NN(C(=O)C1)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)

InChIKey

CUGBBQWDGCXWNB-UHFFFAOYSA-N

Compound name

4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 337
Patents: 218.06914 Da
Monoisotopic Mass: 0.8
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]+	219.07642	147.2
[M+Na]+	241.05836	159.2
[M+NH4]+	236.10296	153.5
[M+K]+	257.03230	156.3
[M-H]-	217.06186	148.0
[M+Na-2H]-	239.04381	152.7
[M]+	218.06859	148.8
[M]-	218.06969	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe