CID 135499558

Nsc658328

Structural Information

Molecular Formula
C22H21N5O4S3
SMILES
CC1=CC=CC=C1NC(=O)/C(=C(/C)\O)/C=N/C(=S)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3
InChI
InChI=1S/C22H21N5O4S3/c1-14-5-3-4-6-19(14)26-20(29)18(15(2)28)13-24-21(32)25-16-7-9-17(10-8-16)34(30,31)27-22-23-11-12-33-22/h3-13,28H,1-2H3,(H,23,27)(H,25,32)(H,26,29)/b18-15-,24-13+
InChIKey
RNDZPLQFVKAYKM-ZEBWWBSOSA-N
Compound name
(Z)-3-hydroxy-N-(2-methylphenyl)-2-[(E)-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyliminomethyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.07556 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.08284 218.1
[M+Na]+ 538.06478 220.4
[M-H]- 514.06828 223.7
[M+NH4]+ 533.10938 223.0
[M+K]+ 554.03872 211.8
[M+H-H2O]+ 498.07282 209.5
[M+HCOO]- 560.07376 224.0
[M+CH3COO]- 574.08941 242.6
[M+Na-2H]- 536.05023 219.9
[M]+ 515.07501 217.2
[M]- 515.07611 217.2
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.