CID 54708299

Tioclomarol

Structural Information

Molecular Formula
C22H16Cl2O4S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(CC(C3=CC=C(C=C3)Cl)O)C4=CC=C(S4)Cl)O
InChI
InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2
InChIKey
WRGOVNKNTPWHLZ-UHFFFAOYSA-N
Compound name
3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

1891
Patents

446.01465 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.02193 200.8
[M+Na]+ 469.00387 218.1
[M+NH4]+ 464.04847 209.3
[M+K]+ 484.97781 209.1
[M-H]- 445.00737 207.9
[M+Na-2H]- 466.98932 208.6
[M]+ 446.01410 206.6
[M]- 446.01520 206.6
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