CID 22143978

1-benzyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

C1=CC=C(C=C1)CN2C=CC(=N2)C(=O)O

InChI

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

InChIKey

CZPRLVUTBZKCJG-UHFFFAOYSA-N

Compound name

1-benzylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 202.07423 Da
Monoisotopic Mass: 1.7
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	143.6
[M+Na]+	225.06345	156.3
[M+NH4]+	220.10805	150.9
[M+K]+	241.03739	152.3
[M-H]-	201.06695	145.2
[M+Na-2H]-	223.04890	151.1
[M]+	202.07368	145.7
[M]-	202.07478	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe