CID 9955646

Chembl359813

Structural Information

Molecular Formula
C24H23F2N3O2S
SMILES
CCOC1=C(C=CC(=C1)NC(=S)NC(C)C2=CC=C(C=C2)F)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C24H23F2N3O2S/c1-3-31-22-14-18(28-24(32)27-15(2)16-8-10-17(25)11-9-16)12-13-21(22)29-23(30)19-6-4-5-7-20(19)26/h4-15H,3H2,1-2H3,(H,29,30)(H2,27,28,32)
InChIKey
IAFKBNMPIDOPRL-UHFFFAOYSA-N
Compound name
N-[2-ethoxy-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

455.14792 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.15520 207.2
[M+Na]+ 478.13714 211.3
[M-H]- 454.14064 213.5
[M+NH4]+ 473.18174 214.9
[M+K]+ 494.11108 204.6
[M+H-H2O]+ 438.14518 195.1
[M+HCOO]- 500.14612 222.7
[M+CH3COO]- 514.16177 239.6
[M+Na-2H]- 476.12259 204.9
[M]+ 455.14737 206.2
[M]- 455.14847 206.2
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

patents stripe