CID 5466740

Nsc642053

Structural Information

Molecular Formula
C17H14Cl2N6O3S2
SMILES
C1=CC=C2C(=C1)NC(=O)C(S2=O)/C(=N/NC(=S)NN)/C(=O)NC3=C(C=CC(=C3)Cl)Cl
InChI
InChI=1S/C17H14Cl2N6O3S2/c18-8-5-6-9(19)11(7-8)22-15(26)13(24-25-17(29)23-20)14-16(27)21-10-3-1-2-4-12(10)30(14)28/h1-7,14H,20H2,(H,21,27)(H,22,26)(H2,23,25,29)/b24-13-
InChIKey
UMJMVZCEQUOLQV-CFRMEGHHSA-N
Compound name
(2E)-2-(aminocarbamothioylhydrazinylidene)-N-(2,5-dichlorophenyl)-2-(1,3-dioxo-4H-1lambda4,4-benzothiazin-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.9946 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.00188 197.0
[M+Na]+ 506.98382 201.9
[M-H]- 482.98732 201.0
[M+NH4]+ 502.02842 204.4
[M+K]+ 522.95776 193.9
[M+H-H2O]+ 466.99186 191.7
[M+HCOO]- 528.99280 198.8
[M+CH3COO]- 543.00845 241.3
[M+Na-2H]- 504.96927 198.9
[M]+ 483.99405 197.2
[M]- 483.99515 197.2
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.