CID 21818944

23582-65-2

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₃

SMILES

C1C(=NN(C1=O)C2=CC=CC=C2)CC(=O)O

InChI

InChI=1S/C11H10N2O3/c14-10-6-8(7-11(15)16)12-13(10)9-4-2-1-3-5-9/h1-5H,6-7H2,(H,15,16)

InChIKey

QXSQBIQWTUTARS-UHFFFAOYSA-N

Compound name

2-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 218.06914 Da
Monoisotopic Mass: 1.0
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	145.5
[M+Na]+	241.05836	153.8
[M-H]-	217.06186	148.7
[M+NH4]+	236.10296	162.1
[M+K]+	257.03230	150.8
[M+H-H2O]+	201.06640	137.8
[M+HCOO]-	263.06734	166.2
[M+CH3COO]-	277.08299	183.7
[M+Na-2H]-	239.04381	148.6
[M]+	218.06859	145.1
[M]-	218.06969	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe