CID 3006481

Chembl99925

Structural Information

Molecular Formula
C18H12ClF3N4OS2
SMILES
C1=CC(=CC=C1NC(=O)C2=CSC=N2)NC(=S)NC3=CC(=C(C=C3)C(F)(F)F)Cl
InChI
InChI=1S/C18H12ClF3N4OS2/c19-14-7-12(5-6-13(14)18(20,21)22)26-17(28)25-11-3-1-10(2-4-11)24-16(27)15-8-29-9-23-15/h1-9H,(H,24,27)(H2,25,26,28)
InChIKey
OBHOBAUIDWREEW-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.0093 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.01658 194.9
[M+Na]+ 478.99852 202.7
[M-H]- 455.00202 199.5
[M+NH4]+ 474.04312 204.8
[M+K]+ 494.97246 193.4
[M+H-H2O]+ 439.00656 185.0
[M+HCOO]- 501.00750 200.8
[M+CH3COO]- 515.02315 229.6
[M+Na-2H]- 476.98397 194.5
[M]+ 456.00875 194.2
[M]- 456.00985 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.