CID 15955649

Schembl6817077

Structural Information

Molecular Formula
C24H22FN3O3S
SMILES
CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)OC(=O)C
InChI
InChI=1S/C24H22FN3O3S/c1-15(17-3-7-19(25)8-4-17)26-24(32)28-21-11-9-20(10-12-21)27-23(30)18-5-13-22(14-6-18)31-16(2)29/h3-15H,1-2H3,(H,27,30)(H2,26,28,32)
InChIKey
HUDKUXIKKJOFLT-UHFFFAOYSA-N
Compound name
[4-[[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]carbamoyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

451.1366 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.14388 207.1
[M+Na]+ 474.12582 210.0
[M-H]- 450.12932 214.5
[M+NH4]+ 469.17042 214.5
[M+K]+ 490.09976 204.5
[M+H-H2O]+ 434.13386 195.8
[M+HCOO]- 496.13480 223.0
[M+CH3COO]- 510.15045 237.5
[M+Na-2H]- 472.11127 205.2
[M]+ 451.13605 206.6
[M]- 451.13715 206.6
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

patents stripe