CID 5889517

Nsc640545

Structural Information

Molecular Formula
C23H20ClN3O4S2
SMILES
CC1=C(SC(=N1)NC(=S)NC(=O)C2=CC=C(C=C2)Cl)C(=O)/C=C/C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C23H20ClN3O4S2/c1-13-20(17(28)10-4-14-5-11-18(30-2)19(12-14)31-3)33-23(25-13)27-22(32)26-21(29)15-6-8-16(24)9-7-15/h4-12H,1-3H3,(H2,25,26,27,29,32)/b10-4+
InChIKey
SFPOTONYXXZIID-ONNFQVAWSA-N
Compound name
4-chloro-N-[[5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.05838 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.06566 216.5
[M+Na]+ 524.04760 223.1
[M-H]- 500.05110 225.1
[M+NH4]+ 519.09220 224.9
[M+K]+ 540.02154 215.3
[M+H-H2O]+ 484.05564 208.9
[M+HCOO]- 546.05658 224.1
[M+CH3COO]- 560.07223 239.0
[M+Na-2H]- 522.03305 211.9
[M]+ 501.05783 224.2
[M]- 501.05893 224.2
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.