CID 394939

Nsc699039

Structural Information

Molecular Formula
C13H11ClN2O3S
SMILES
CC1=CSC(C2=NOC(=O)N12)(C3=CC=C(C=C3)Cl)OC
InChI
InChI=1S/C13H11ClN2O3S/c1-8-7-20-13(18-2,9-3-5-10(14)6-4-9)11-15-19-12(17)16(8)11/h3-7H,1-2H3
InChIKey
BBMGMJVPBGHYGA-UHFFFAOYSA-N
Compound name
8-(4-chlorophenyl)-8-methoxy-5-methyl-[1,2,4]oxadiazolo[3,4-c][1,4]thiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

310.01788 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.02516 163.3
[M+Na]+ 333.00710 176.5
[M-H]- 309.01060 170.4
[M+NH4]+ 328.05170 181.0
[M+K]+ 348.98104 172.7
[M+H-H2O]+ 293.01514 157.2
[M+HCOO]- 355.01608 175.1
[M+CH3COO]- 369.03173 176.5
[M+Na-2H]- 330.99255 167.2
[M]+ 310.01733 171.7
[M]- 310.01843 171.7
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

No patent data available for this compound.