CID 3079255

Brn 4216621

Structural Information

Molecular Formula
C12H12N6O6S2
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)NNC(=O)CCC(=O)NC2=NN=CS2
InChI
InChI=1S/C12H12N6O6S2/c19-10(14-12-16-13-7-25-12)5-6-11(20)15-17-26(23,24)9-4-2-1-3-8(9)18(21)22/h1-4,7,17H,5-6H2,(H,15,20)(H,14,16,19)
InChIKey
MUMRBFCUKOATPV-UHFFFAOYSA-N
Compound name
4-[2-(2-nitrophenyl)sulfonylhydrazinyl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.02597 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.03325 175.2
[M+Na]+ 423.01519 180.4
[M+NH4]+ 418.05979 177.8
[M+K]+ 438.98913 180.4
[M-H]- 399.01869 176.0
[M+Na-2H]- 421.00064 179.3
[M]+ 400.02542 176.0
[M]- 400.02652 176.0
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.