CID 3079253

Brn 4218233

Structural Information

Molecular Formula
C14H16N6O6S2
SMILES
COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NNC(=O)CCC(=O)NC2=NN=CS2
InChI
InChI=1S/C14H16N6O6S2/c1-26-14(23)16-9-2-4-10(5-3-9)28(24,25)20-18-12(22)7-6-11(21)17-13-19-15-8-27-13/h2-5,8,20H,6-7H2,1H3,(H,16,23)(H,18,22)(H,17,19,21)
InChIKey
IYEWCTWAUTXHRP-UHFFFAOYSA-N
Compound name
methyl N-[4-[[[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butanoyl]amino]sulfamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.05728 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.06456 191.3
[M+Na]+ 451.04650 194.4
[M-H]- 427.05000 194.7
[M+NH4]+ 446.09110 198.5
[M+K]+ 467.02044 190.7
[M+H-H2O]+ 411.05454 182.3
[M+HCOO]- 473.05548 204.4
[M+CH3COO]- 487.07113 226.2
[M+Na-2H]- 449.03195 195.2
[M]+ 428.05673 194.4
[M]- 428.05783 194.4
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.