CID 51349053

Dotinurad

Structural Information

Molecular Formula

C₁₄H₉Cl₂NO₄S

SMILES

C1N(C2=CC=CC=C2S1(=O)=O)C(=O)C3=CC(=C(C(=C3)Cl)O)Cl

InChI

InChI=1S/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2

InChIKey

VOFLAIHEELWYGO-UHFFFAOYSA-N

Compound name

(3,5-dichloro-4-hydroxyphenyl)-(1,1-dioxo-2H-1,3-benzothiazol-3-yl)methanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 38
References: 91
Patents: 356.96292 Da
Monoisotopic Mass: 2.9
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]+	357.970196	170.6
[M+Na]+	379.952138	183.6
[M-H]-	355.955644	176.9
[M+NH4]+	374.996743	188.8
[M+K]+	395.926078	177.1
[M+H-H2O]+	339.960180	167.0
[M+HCOO]-	401.961121	177.3
[M+CH3COO]-	415.976771	182.7
[M+Na-2H]-	377.937586	171.6
[M]+	356.96237142	177.7
[M]-	356.96346858	177.7

Literature stripe

literature stripe

Patent stripe

patents stripe