CID 53421

Fostedil

Structural Information

Molecular Formula

C₁₈H₂₀NO₃PS

SMILES

CCOP(=O)(CC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2)OCC

InChI

InChI=1S/C18H20NO3PS/c1-3-21-23(20,22-4-2)13-14-9-11-15(12-10-14)18-19-16-7-5-6-8-17(16)24-18/h5-12H,3-4,13H2,1-2H3

InChIKey

FVYRUSCZCWSFLT-UHFFFAOYSA-N

Compound name

2-[4-(diethoxyphosphorylmethyl)phenyl]-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 31
References: 969
Patents: 361.09015 Da
Monoisotopic Mass: 3.5
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]+	362.097426	183.5
[M+Na]+	384.079368	192.2
[M-H]-	360.082874	189.2
[M+NH4]+	379.123973	198.8
[M+K]+	400.053308	187.9
[M+H-H2O]+	344.087410	173.2
[M+HCOO]-	406.088351	206.9
[M+CH3COO]-	420.104001	212.3
[M+Na-2H]-	382.064816	183.8
[M]+	361.08960142	192.0
[M]-	361.09069858	192.0

Literature stripe

literature stripe

Patent stripe

patents stripe