CID 4612963

400864-19-9

Structural Information

Molecular Formula
C20H12Cl2F6N4O2S3
SMILES
C1=CC(=C(C=C1C(F)(F)F)NC(=O)CSC2=NSC(=N2)SCC(=O)NC3=C(C=CC(=C3)C(F)(F)F)Cl)Cl
InChI
InChI=1S/C20H12Cl2F6N4O2S3/c21-11-3-1-9(19(23,24)25)5-13(11)29-15(33)7-35-17-31-18(37-32-17)36-8-16(34)30-14-6-10(20(26,27)28)2-4-12(14)22/h1-6H,7-8H2,(H,29,33)(H,30,34)
InChIKey
MYDGNTXTTGXUEF-UHFFFAOYSA-N
Compound name
2-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.94037 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.94765 215.0
[M+Na]+ 642.92959 223.1
[M-H]- 618.93309 213.8
[M+NH4]+ 637.97419 218.3
[M+K]+ 658.90353 212.1
[M+H-H2O]+ 602.93763 204.2
[M+HCOO]- 664.93857 204.5
[M+CH3COO]- 678.95422 251.4
[M+Na-2H]- 640.91504 212.8
[M]+ 619.93982 215.4
[M]- 619.94092 215.4
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.