CID 11041813

595610-51-8

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

C1=CC=C(C=C1)CC2=CC(=NN2)C(=O)O

InChI

InChI=1S/C11H10N2O2/c14-11(15)10-7-9(12-13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)

InChIKey

YYEOXPLPYNYVRY-UHFFFAOYSA-N

Compound name

5-benzyl-1H-pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 97
Patents: 202.07423 Da
Monoisotopic Mass: 2.0
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]+	203.08151	142.8
[M+Na]+	225.06345	150.6
[M-H]-	201.06695	144.6
[M+NH4]+	220.10805	159.3
[M+K]+	241.03739	146.6
[M+H-H2O]+	185.07149	135.2
[M+HCOO]-	247.07243	163.0
[M+CH3COO]-	261.08808	178.4
[M+Na-2H]-	223.04890	147.1
[M]+	202.07368	140.8
[M]-	202.07478	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe