CID 3003381

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide

Structural Information

Molecular Formula
C17H11ClF3N5OS2
SMILES
C1=CC(=CC=C1NC(=O)C2=CSN=N2)NC(=S)NC3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C17H11ClF3N5OS2/c18-13-6-5-11(7-12(13)17(19,20)21)24-16(28)23-10-3-1-9(2-4-10)22-15(27)14-8-29-26-25-14/h1-8H,(H,22,27)(H2,23,24,28)
InChIKey
AXRKQAPHBSELKR-UHFFFAOYSA-N
Compound name
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

457.00458 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.01186 193.2
[M+Na]+ 479.99380 201.5
[M-H]- 455.99730 196.8
[M+NH4]+ 475.03840 201.8
[M+K]+ 495.96774 192.2
[M+H-H2O]+ 440.00184 183.0
[M+HCOO]- 502.00278 198.3
[M+CH3COO]- 516.01843 229.3
[M+Na-2H]- 477.97925 193.5
[M]+ 457.00403 192.7
[M]- 457.00513 192.7
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

patents stripe