CID 118753099

Chembl3526645

Structural Information

Molecular Formula

C₁₆H₁₁FN₄O₄

SMILES

CC1=C2C(=NC=NN2C=C1O)OC3=C(C4=C(C=C3)NC(=C4)C(=O)O)F

InChI

InChI=1S/C16H11FN4O4/c1-7-11(22)5-21-14(7)15(18-6-19-21)25-12-3-2-9-8(13(12)17)4-10(20-9)16(23)24/h2-6,20,22H,1H3,(H,23,24)

InChIKey

JSVNPIBNQXYPLK-UHFFFAOYSA-N

Compound name

4-fluoro-5-(6-hydroxy-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxy-1H-indole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 342.07645 Da
Monoisotopic Mass: 2.4
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]+	343.083726	174.8
[M+Na]+	365.065668	188.0
[M-H]-	341.069174	176.3
[M+NH4]+	360.110273	186.9
[M+K]+	381.039608	181.6
[M+H-H2O]+	325.073710	166.2
[M+HCOO]-	387.074651	191.3
[M+CH3COO]-	401.090301	185.6
[M+Na-2H]-	363.051116	176.6
[M]+	342.07590142	179.1
[M]-	342.07699858	179.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.