CID 294721

Nsc163639

Structural Information

Molecular Formula
C12H12Cl2N2O7S
SMILES
COC(=O)CC1(NC2=CC(=C(C=C2S(=O)(=O)N1O)Cl)Cl)C(=O)OC
InChI
InChI=1S/C12H12Cl2N2O7S/c1-22-10(17)5-12(11(18)23-2)15-8-3-6(13)7(14)4-9(8)24(20,21)16(12)19/h3-4,15,19H,5H2,1-2H3
InChIKey
HXJIDAFJSVKUFH-UHFFFAOYSA-N
Compound name
methyl 6,7-dichloro-2-hydroxy-3-(2-methoxy-2-oxoethyl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

397.9742 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.98148 165.4
[M+Na]+ 420.96342 175.9
[M-H]- 396.96692 165.3
[M+NH4]+ 416.00802 179.8
[M+K]+ 436.93736 172.2
[M+H-H2O]+ 380.97146 163.5
[M+HCOO]- 442.97240 166.3
[M+CH3COO]- 456.98805 208.8
[M+Na-2H]- 418.94887 169.2
[M]+ 397.97365 174.0
[M]- 397.97475 174.0
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