CID 135442819

Nsc659686

Structural Information

Molecular Formula
C28H24N4O5S2
SMILES
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)/N=C/C(=C(/C3=CC=CC=C3)\O)/C(=O)C4=CC=CC=C4
InChI
InChI=1S/C28H24N4O5S2/c1-18-19(2)31-37-27(18)32-39(35,36)23-15-13-22(14-16-23)30-28(38)29-17-24(25(33)20-9-5-3-6-10-20)26(34)21-11-7-4-8-12-21/h3-17,32-33H,1-2H3,(H,30,38)/b25-24+,29-17+
InChIKey
NSDKGZGCLAWISN-JRKPZIAVSA-N
Compound name
(1E)-1-[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]-3-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.11884 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.12612 233.3
[M+Na]+ 583.10806 236.2
[M-H]- 559.11156 244.3
[M+NH4]+ 578.15266 235.2
[M+K]+ 599.08200 230.6
[M+H-H2O]+ 543.11610 223.8
[M+HCOO]- 605.11704 243.5
[M+CH3COO]- 619.13269 251.7
[M+Na-2H]- 581.09351 233.3
[M]+ 560.11829 235.6
[M]- 560.11939 235.6
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.