CID 46886229

Chembl1093873

Structural Information

Molecular Formula
C21H21F3N4OS
SMILES
CN1C2=C(C=C(C=C2)C(F)(F)F)N=C1C3=CC=C(C=C3)NC(=O)CN4CCSCC4
InChI
InChI=1S/C21H21F3N4OS/c1-27-18-7-4-15(21(22,23)24)12-17(18)26-20(27)14-2-5-16(6-3-14)25-19(29)13-28-8-10-30-11-9-28/h2-7,12H,8-11,13H2,1H3,(H,25,29)
InChIKey
MMXWYSKUSBWNNW-UHFFFAOYSA-N
Compound name
N-[4-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]phenyl]-2-thiomorpholin-4-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.13882 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.14610 199.7
[M+Na]+ 457.12804 207.6
[M-H]- 433.13154 202.5
[M+NH4]+ 452.17264 208.2
[M+K]+ 473.10198 199.7
[M+H-H2O]+ 417.13608 187.3
[M+HCOO]- 479.13702 207.6
[M+CH3COO]- 493.15267 206.8
[M+Na-2H]- 455.11349 198.5
[M]+ 434.13827 196.9
[M]- 434.13937 196.9
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.