CID 50990953

Vu0409106

Structural Information

Molecular Formula

C₁₅H₁₁FN₄O₂S

SMILES

CC1=CSC(=N1)NC(=O)C2=CC(=CC(=C2)F)OC3=CN=CN=C3

InChI

InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)

InChIKey

AXVLPJHYYFHCHK-UHFFFAOYSA-N

Compound name

3-fluoro-N-(4-methyl-1,3-thiazol-2-yl)-5-pyrimidin-5-yloxybenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 5
Patents: 330.0587 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]+	331.065976	171.5
[M+Na]+	353.047918	181.4
[M-H]-	329.051424	177.3
[M+NH4]+	348.092523	183.4
[M+K]+	369.021858	175.7
[M+H-H2O]+	313.055960	161.1
[M+HCOO]-	375.056901	188.5
[M+CH3COO]-	389.072551	182.4
[M+Na-2H]-	351.033366	172.9
[M]+	330.05815142	174.0
[M]-	330.05924858	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe