CID 394938

Nsc699038

Structural Information

Molecular Formula
C12H9ClN2O3S
SMILES
CC1=CSC(C2=NOC(=O)N12)(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C12H9ClN2O3S/c1-7-6-19-12(17,8-2-4-9(13)5-3-8)10-14-18-11(16)15(7)10/h2-6,17H,1H3
InChIKey
PFZYNEDQOMUHNJ-UHFFFAOYSA-N
Compound name
8-(4-chlorophenyl)-8-hydroxy-5-methyl-[1,2,4]oxadiazolo[3,4-c][1,4]thiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

296.00223 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.00951 158.9
[M+Na]+ 318.99145 172.2
[M-H]- 294.99495 164.9
[M+NH4]+ 314.03605 176.6
[M+K]+ 334.96539 167.7
[M+H-H2O]+ 278.99949 153.5
[M+HCOO]- 341.00043 169.6
[M+CH3COO]- 355.01608 172.0
[M+Na-2H]- 316.97690 163.1
[M]+ 296.00168 165.3
[M]- 296.00278 165.3
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

No patent data available for this compound.