CID 72549029

Dicloromezotiaz

Structural Information

Molecular Formula
C19H13Cl3N3O2S
SMILES
CC1=CC=CN2C1=[N+](C(=C(C2=O)C3=CC(=CC(=C3)Cl)Cl)O)CC4=CN=C(S4)Cl
InChI
InChI=1S/C19H12Cl3N3O2S/c1-10-3-2-4-24-16(10)25(9-14-8-23-19(22)28-14)18(27)15(17(24)26)11-5-12(20)7-13(21)6-11/h2-8H,9H2,1H3/p+1
InChIKey
PVDQXPBKBSCNJZ-UHFFFAOYSA-O
Compound name
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3177
Patents

451.9794 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.98668 198.1
[M+Na]+ 474.96862 212.0
[M-H]- 450.97212 203.8
[M+NH4]+ 470.01322 207.8
[M+K]+ 490.94256 198.5
[M+H-H2O]+ 434.97666 192.8
[M+HCOO]- 496.97760 198.4
[M+CH3COO]- 510.99325 207.1
[M+Na-2H]- 472.95407 198.3
[M]+ 451.97885 206.1
[M]- 451.97995 206.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe