CID 30388

Itf 638

Structural Information

Molecular Formula

C₁₉H₂₀N₂O₃

SMILES

CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OC

InChI

InChI=1S/C19H20N2O3/c1-3-4-13-24-19(22)14-9-11-15(12-10-14)21-17-8-6-5-7-16(17)18(20-21)23-2/h5-12H,3-4,13H2,1-2H3

InChIKey

LYGMPMRHVUJMFC-UHFFFAOYSA-N

Compound name

butyl 4-(3-methoxyindazol-1-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 324.1474 Da
Monoisotopic Mass: 4.6
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]+	325.154676	177.0
[M+Na]+	347.136618	186.1
[M-H]-	323.140124	182.5
[M+NH4]+	342.181223	191.4
[M+K]+	363.110558	181.7
[M+H-H2O]+	307.144660	167.6
[M+HCOO]-	369.145601	198.7
[M+CH3COO]-	383.161251	208.4
[M+Na-2H]-	345.122066	180.3
[M]+	324.14685142	183.7
[M]-	324.14794858	183.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe