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]+ 511.110426 216.7
[M+Na]+ 533.092368 217.9
[M-H]- 509.095874 222.7
[M+NH4]+ 528.136973 219.7
[M+K]+ 549.066308 211.3
[M+H-H2O]+ 493.100410 206.3
[M+HCOO]- 555.101351 226.4
[M+CH3COO]- 569.117001 240.7
[M+Na-2H]- 531.077816 219.1
[M]+ 510.10260142 217.4
[M]- 510.10369858 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.