CID 135442835

Nsc658808

Structural Information

Molecular Formula
C24H22N4O5S2
SMILES
CCOC(=O)/C(=C(\C1=CC=CC=C1)/O)/C=N/C(=S)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=N3
InChI
InChI=1S/C24H22N4O5S2/c1-2-33-23(30)20(22(29)17-8-4-3-5-9-17)16-26-24(34)27-18-11-13-19(14-12-18)35(31,32)28-21-10-6-7-15-25-21/h3-16,29H,2H2,1H3,(H,25,28)(H,27,34)/b22-20+,26-16+
InChIKey
ZCRBXJINMKFATF-SUBIVVQESA-N
Compound name
ethyl (E)-3-hydroxy-3-phenyl-2-[(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]carbamothioyliminomethyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.10315 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.11043 216.7
[M+Na]+ 533.09237 217.9
[M-H]- 509.09587 222.7
[M+NH4]+ 528.13697 219.7
[M+K]+ 549.06631 211.3
[M+H-H2O]+ 493.10041 206.3
[M+HCOO]- 555.10135 226.4
[M+CH3COO]- 569.11700 240.7
[M+Na-2H]- 531.07782 219.1
[M]+ 510.10260 217.4
[M]- 510.10370 217.4
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.