CID 118753345

Chembl3527570

Structural Information

Molecular Formula

C₁₈H₁₅FN₄O₄

SMILES

CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OCC(=O)O)C

InChI

InChI=1S/C18H15FN4O4/c1-9-5-11-12(22-9)3-4-13(16(11)19)27-18-17-10(2)14(26-7-15(24)25)6-23(17)21-8-20-18/h3-6,8,22H,7H2,1-2H3,(H,24,25)

InChIKey

IMSSWPIYKUYCCX-UHFFFAOYSA-N

Compound name

2-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 370.10773 Da
Monoisotopic Mass: 2.8
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]+	371.115006	183.7
[M+Na]+	393.096948	196.4
[M-H]-	369.100454	186.1
[M+NH4]+	388.141553	195.3
[M+K]+	409.070888	190.3
[M+H-H2O]+	353.104990	174.3
[M+HCOO]-	415.105931	200.9
[M+CH3COO]-	429.121581	194.2
[M+Na-2H]-	391.082396	184.8
[M]+	370.10718142	190.3
[M]-	370.10827858	190.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.