CID 6400377

4-(2-amino-3,5-dimethyl-4,6-dioxo-cyclohex-1-enylazo)-n-(5-methyl-[1,3,4]thiadiazol-2-yl)benzenesulfonamide

Structural Information

Molecular Formula
C17H18N6O4S2
SMILES
CC1C(=O)C(C(=O)C(=NNC2=CC=C(C=C2)S(=O)(=O)NC3=NN=C(S3)C)C1=N)C
InChI
InChI=1S/C17H18N6O4S2/c1-8-13(18)14(16(25)9(2)15(8)24)21-20-11-4-6-12(7-5-11)29(26,27)23-17-22-19-10(3)28-17/h4-9,18,20H,1-3H3,(H,22,23)
InChIKey
SVLJSXUDYLKNML-UHFFFAOYSA-N
Compound name
4-[2-(2-imino-3,5-dimethyl-4,6-dioxocyclohexylidene)hydrazinyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.0831 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.09038 200.1
[M+Na]+ 457.07232 207.5
[M-H]- 433.07582 208.4
[M+NH4]+ 452.11692 208.9
[M+K]+ 473.04626 200.3
[M+H-H2O]+ 417.08036 191.6
[M+HCOO]- 479.08130 213.3
[M+CH3COO]- 493.09695 236.3
[M+Na-2H]- 455.05777 200.7
[M]+ 434.08255 200.9
[M]- 434.08365 200.9
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.