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

61
Patents

356.96292 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.97020 170.6
[M+Na]+ 379.95214 183.6
[M-H]- 355.95564 176.9
[M+NH4]+ 374.99674 188.8
[M+K]+ 395.92608 177.1
[M+H-H2O]+ 339.96018 167.0
[M+HCOO]- 401.96112 177.3
[M+CH3COO]- 415.97677 182.7
[M+Na-2H]- 377.93759 171.6
[M]+ 356.96237 177.7
[M]- 356.96347 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe