CID 3004278

Nsc642000

Structural Information

Molecular Formula
C13H13ClN4O8S2
SMILES
COC(=O)CCC(=O)CC(=O)C1=NS(=O)(=O)C2=NC(=C(C=C2N1)Cl)S(=O)(=O)N
InChI
InChI=1S/C13H13ClN4O8S2/c1-26-10(21)3-2-6(19)4-9(20)11-16-8-5-7(14)12(27(15,22)23)17-13(8)28(24,25)18-11/h5H,2-4H2,1H3,(H,16,18)(H2,15,22,23)
InChIKey
GZCSPJVTVQKGFV-UHFFFAOYSA-N
Compound name
methyl 6-(6-chloro-1,1-dioxo-7-sulfamoyl-4H-pyrido[3,2-e][1,2,4]thiadiazin-3-yl)-4,6-dioxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.98633 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.99361 184.6
[M+Na]+ 474.97555 192.0
[M-H]- 450.97905 183.0
[M+NH4]+ 470.02015 192.0
[M+K]+ 490.94949 187.3
[M+H-H2O]+ 434.98359 180.4
[M+HCOO]- 496.98453 184.4
[M+CH3COO]- 511.00018 222.2
[M+Na-2H]- 472.96100 188.7
[M]+ 451.98578 192.1
[M]- 451.98688 192.1
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

No patent data available for this compound.