CID 100493

50264-86-3

Structural Information

Molecular Formula

C₁₅H₁₁ClN₂O₂

SMILES

C1=CC=C2C(=C1)C(=NN2CC3=CC=C(C=C3)Cl)C(=O)O

InChI

InChI=1S/C15H11ClN2O2/c16-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(17-18)15(19)20/h1-8H,9H2,(H,19,20)

InChIKey

KVJTUQKSWFBPHG-UHFFFAOYSA-N

Compound name

1-[(4-chlorophenyl)methyl]indazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 17
Patents: 286.0509 Da
Monoisotopic Mass: 3.7
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]+	287.058176	161.7
[M+Na]+	309.040118	173.1
[M-H]-	285.043624	166.3
[M+NH4]+	304.084723	177.9
[M+K]+	325.014058	166.5
[M+H-H2O]+	269.048160	153.9
[M+HCOO]-	331.049101	178.5
[M+CH3COO]-	345.064751	174.0
[M+Na-2H]-	307.025566	166.2
[M]+	286.05035142	166.1
[M]-	286.05144858	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe