CID 46886175

Chembl1090566

Structural Information

Molecular Formula
C20H19F3N4OS
SMILES
C1CSCCN1CC(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)C(F)(F)F
InChI
InChI=1S/C20H19F3N4OS/c21-20(22,23)14-3-6-16-17(11-14)26-19(25-16)13-1-4-15(5-2-13)24-18(28)12-27-7-9-29-10-8-27/h1-6,11H,7-10,12H2,(H,24,28)(H,25,26)
InChIKey
BGLRVAAZQATFSF-UHFFFAOYSA-N
Compound name
2-thiomorpholin-4-yl-N-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.12317 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.13045 193.1
[M+Na]+ 443.11239 200.2
[M-H]- 419.11589 194.4
[M+NH4]+ 438.15699 201.3
[M+K]+ 459.08633 191.8
[M+H-H2O]+ 403.12043 181.2
[M+HCOO]- 465.12137 200.1
[M+CH3COO]- 479.13702 199.8
[M+Na-2H]- 441.09784 193.0
[M]+ 420.12262 187.9
[M]- 420.12372 187.9
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.