CID 3010075

N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

Structural Information

Molecular Formula
C20H15F6N5OS2
SMILES
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CSN=N3
InChI
InChI=1S/C20H15F6N5OS2/c1-10(11-6-12(19(21,22)23)8-13(7-11)20(24,25)26)27-18(33)29-15-4-2-14(3-5-15)28-17(32)16-9-34-31-30-16/h2-10H,1H3,(H,28,32)(H2,27,29,33)
InChIKey
NYXVGOWSKXDLMN-UHFFFAOYSA-N
Compound name
N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

519.0622 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.06948 205.9
[M+Na]+ 542.05142 212.1
[M-H]- 518.05492 205.0
[M+NH4]+ 537.09602 210.8
[M+K]+ 558.02536 203.5
[M+H-H2O]+ 502.05946 192.4
[M+HCOO]- 564.06040 208.8
[M+CH3COO]- 578.07605 242.8
[M+Na-2H]- 540.03687 204.4
[M]+ 519.06165 199.8
[M]- 519.06275 199.8
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.