CID 135409105

Nsc658305

Structural Information

Molecular Formula
C19H20N4O4S2
SMILES
CC1=CC=CC=C1NC(=O)/C(=C(\C)/O)/C=N/C(=S)NC2=CC=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C19H20N4O4S2/c1-12-5-3-4-6-17(12)23-18(25)16(13(2)24)11-21-19(28)22-14-7-9-15(10-8-14)29(20,26)27/h3-11,24H,1-2H3,(H,22,28)(H,23,25)(H2,20,26,27)/b16-13+,21-11+
InChIKey
KKACOJMDLRUOHT-YSJUBMSDSA-N
Compound name
(E)-3-hydroxy-N-(2-methylphenyl)-2-[(E)-(4-sulfamoylphenyl)carbamothioyliminomethyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.0926 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.09988 199.3
[M+Na]+ 455.08182 201.5
[M-H]- 431.08532 203.4
[M+NH4]+ 450.12642 206.9
[M+K]+ 471.05576 195.1
[M+H-H2O]+ 415.08986 190.2
[M+HCOO]- 477.09080 210.0
[M+CH3COO]- 491.10645 231.5
[M+Na-2H]- 453.06727 199.1
[M]+ 432.09205 197.7
[M]- 432.09315 197.7
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.