CID 276796

Nsc125231

Structural Information

Molecular Formula
C12H11N7O3S2
SMILES
C1=CC(=CC=C1N=NC2C(=NNC2=O)N)S(=O)(=O)NC3=NC=CS3
InChI
InChI=1S/C12H11N7O3S2/c13-10-9(11(20)18-17-10)16-15-7-1-3-8(4-2-7)24(21,22)19-12-14-5-6-23-12/h1-6,9H,(H2,13,17)(H,14,19)(H,18,20)
InChIKey
BPVQLIWDRZKNJN-UHFFFAOYSA-N
Compound name
4-[(3-amino-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.03647 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.04375 177.5
[M+Na]+ 388.02569 186.6
[M-H]- 364.02919 185.6
[M+NH4]+ 383.07029 189.5
[M+K]+ 403.99963 180.9
[M+H-H2O]+ 348.03373 169.6
[M+HCOO]- 410.03467 194.5
[M+CH3COO]- 424.05032 217.1
[M+Na-2H]- 386.01114 180.9
[M]+ 365.03592 178.7
[M]- 365.03702 178.7
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.