CID 503667

Chembl166333

Structural Information

Molecular Formula
C23H21NO4S
SMILES
CC(COC1=CC=CC=C1)OC(=S)N(C2=CC=CC=C2)C(=O)OC3=CC=CC=C3
InChI
InChI=1S/C23H21NO4S/c1-18(17-26-20-13-7-3-8-14-20)27-23(29)24(19-11-5-2-6-12-19)22(25)28-21-15-9-4-10-16-21/h2-16,18H,17H2,1H3
InChIKey
UFDCXAQJBAIQSN-UHFFFAOYSA-N
Compound name
phenyl N-(1-phenoxypropan-2-yloxycarbothioyl)-N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.11914 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12642 198.5
[M+Na]+ 430.10836 201.1
[M-H]- 406.11186 208.2
[M+NH4]+ 425.15296 208.4
[M+K]+ 446.08230 198.1
[M+H-H2O]+ 390.11640 188.1
[M+HCOO]- 452.11734 215.6
[M+CH3COO]- 466.13299 223.0
[M+Na-2H]- 428.09381 198.6
[M]+ 407.11859 202.6
[M]- 407.11969 202.6
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

No patent data available for this compound.