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 179.6
[M+Na]+ 423.01519 182.1
[M-H]- 399.01869 183.1
[M+NH4]+ 418.05979 187.0
[M+K]+ 438.98913 173.6
[M+H-H2O]+ 383.02323 174.9
[M+HCOO]- 445.02417 193.4
[M+CH3COO]- 459.03982 211.9
[M+Na-2H]- 421.00064 187.3
[M]+ 400.02542 178.4
[M]- 400.02652 178.4
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.