CID 6484267

1333785-96-8

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

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

InChI

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

InChIKey

QEJSUDVSIYAPKL-UHFFFAOYSA-N

Compound name

2-(pyrazol-1-ylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 202.07423 Da
Monoisotopic Mass: 1.4
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	142.3
[M+Na]+	225.06345	150.5
[M-H]-	201.06695	145.4
[M+NH4]+	220.10805	159.5
[M+K]+	241.03739	147.3
[M+H-H2O]+	185.07149	134.4
[M+HCOO]-	247.07243	164.0
[M+CH3COO]-	261.08808	180.9
[M+Na-2H]-	223.04890	147.0
[M]+	202.07368	142.2
[M]-	202.07478	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe