CID 503654

Chembl164006

Structural Information

Molecular Formula
C22H18FNO3S
SMILES
C1=CC=C(C=C1)C(=O)N(C2=CC=C(C=C2)F)C(=S)OCCOC3=CC=CC=C3
InChI
InChI=1S/C22H18FNO3S/c23-18-11-13-19(14-12-18)24(21(25)17-7-3-1-4-8-17)22(28)27-16-15-26-20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKey
HGDXWFZOCDJBAX-UHFFFAOYSA-N
Compound name
O-(2-phenoxyethyl) N-benzoyl-N-(4-fluorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.09915 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.10643 193.5
[M+Na]+ 418.08837 198.0
[M-H]- 394.09187 202.3
[M+NH4]+ 413.13297 204.3
[M+K]+ 434.06231 193.4
[M+H-H2O]+ 378.09641 182.4
[M+HCOO]- 440.09735 210.7
[M+CH3COO]- 454.11300 221.6
[M+Na-2H]- 416.07382 193.6
[M]+ 395.09860 196.0
[M]- 395.09970 196.0
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.