CID 503653

Chembl164503

Structural Information

Molecular Formula
C25H25NO6S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N(C2=CC=CC=C2)C(=S)OCCOC3=CC=CC=C3
InChI
InChI=1S/C25H25NO6S/c1-28-21-16-18(17-22(29-2)23(21)30-3)24(27)26(19-10-6-4-7-11-19)25(33)32-15-14-31-20-12-8-5-9-13-20/h4-13,16-17H,14-15H2,1-3H3
InChIKey
YKTKIEINEATXQJ-UHFFFAOYSA-N
Compound name
O-(2-phenoxyethyl) N-phenyl-N-(3,4,5-trimethoxybenzoyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.14026 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.14754 212.7
[M+Na]+ 490.12948 216.5
[M-H]- 466.13298 222.9
[M+NH4]+ 485.17408 220.6
[M+K]+ 506.10342 214.2
[M+H-H2O]+ 450.13752 201.5
[M+HCOO]- 512.13846 230.3
[M+CH3COO]- 526.15411 236.3
[M+Na-2H]- 488.11493 211.3
[M]+ 467.13971 222.0
[M]- 467.14081 222.0
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

No patent data available for this compound.