CID 503656

Chembl350574

Structural Information

Molecular Formula
C23H21NO3S
SMILES
CC(COC1=CC=CC=C1)OC(=S)N(C2=CC=CC=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C23H21NO3S/c1-18(17-26-21-15-9-4-10-16-21)27-23(28)24(20-13-7-3-8-14-20)22(25)19-11-5-2-6-12-19/h2-16,18H,17H2,1H3
InChIKey
RGZSFXCJLMEPFB-UHFFFAOYSA-N
Compound name
O-(1-phenoxypropan-2-yl) N-benzoyl-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.1242 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.13148 195.0
[M+Na]+ 414.11342 197.9
[M-H]- 390.11692 204.7
[M+NH4]+ 409.15802 205.7
[M+K]+ 430.08736 194.0
[M+H-H2O]+ 374.12146 184.8
[M+HCOO]- 436.12240 211.9
[M+CH3COO]- 450.13805 221.6
[M+Na-2H]- 412.09887 194.9
[M]+ 391.12365 197.9
[M]- 391.12475 197.9
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.