CID 3000874

Nsc134130

Structural Information

Molecular Formula
C13H10N6O3S3
SMILES
C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3C(=O)NC(=S)S3
InChI
InChI=1S/C13H10N6O3S3/c20-10-11(24-13(23)16-10)18-17-8-2-4-9(5-3-8)25(21,22)19-12-14-6-1-7-15-12/h1-7,11H,(H,14,15,19)(H,16,20,23)
InChIKey
JASDKKLDKSPVOE-UHFFFAOYSA-N
Compound name
4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.99765 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.00493 186.5
[M+Na]+ 416.98687 195.3
[M-H]- 392.99037 192.6
[M+NH4]+ 412.03147 195.6
[M+K]+ 432.96081 186.2
[M+H-H2O]+ 376.99491 178.7
[M+HCOO]- 438.99585 195.0
[M+CH3COO]- 453.01150 219.4
[M+Na-2H]- 414.97232 190.3
[M]+ 393.99710 185.7
[M]- 393.99820 185.7
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.