CID 5272241

Chembl182297

Structural Information

Molecular Formula
C23H21F2N3O2S
SMILES
CC(C1=CC=C(C=C1)F)NC(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC
InChI
InChI=1S/C23H21F2N3O2S/c1-14(15-7-9-16(24)10-8-15)26-23(31)28-20-12-11-17(13-21(20)30-2)27-22(29)18-5-3-4-6-19(18)25/h3-14H,1-2H3,(H,27,29)(H2,26,28,31)
InChIKey
XRQNUTZTXDUUGY-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methoxyphenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

441.13226 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.13954 203.0
[M+Na]+ 464.12148 207.5
[M-H]- 440.12498 209.5
[M+NH4]+ 459.16608 211.3
[M+K]+ 480.09542 201.0
[M+H-H2O]+ 424.12952 191.0
[M+HCOO]- 486.13046 218.8
[M+CH3COO]- 500.14611 236.7
[M+Na-2H]- 462.10693 201.1
[M]+ 441.13171 201.6
[M]- 441.13281 201.6
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

patents stripe