CID 378502

Nsc661102

Structural Information

Molecular Formula
C19H14Cl2N4O6S6
SMILES
CN(C(=O)C1=CC2=C(C=C1Cl)SC(=NS2(=O)=O)SC)NC(=O)C3=CC4=C(C=C3Cl)SC(=NS4(=O)=O)SC
InChI
InChI=1S/C19H14Cl2N4O6S6/c1-25(17(27)9-5-15-13(7-11(9)21)35-19(33-3)24-37(15,30)31)22-16(26)8-4-14-12(6-10(8)20)34-18(32-2)23-36(14,28)29/h4-7H,1-3H3,(H,22,26)
InChIKey
IMAJQEWAEHPEPZ-UHFFFAOYSA-N
Compound name
6-chloro-N'-(6-chloro-3-methylsulfanyl-1,1-dioxo-1lambda6,4,2-benzodithiazine-7-carbonyl)-N'-methyl-3-methylsulfanyl-1,1-dioxo-1lambda6,4,2-benzodithiazine-7-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.86145 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.86873 222.1
[M+Na]+ 678.85067 225.6
[M-H]- 654.85417 219.3
[M+NH4]+ 673.89527 224.7
[M+K]+ 694.82461 214.2
[M+H-H2O]+ 638.85871 221.1
[M+HCOO]- 700.85965 201.4
[M+CH3COO]- 714.87530 221.8
[M+Na-2H]- 676.83612 237.2
[M]+ 655.86090 220.3
[M]- 655.86200 220.3
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.