CID 503655

Chembl435256

Structural Information

Molecular Formula
C24H23NO4S
SMILES
CC(COC1=CC=CC=C1)OC(=S)N(C2=CC=CC=C2)C(=O)COC3=CC=CC=C3
InChI
InChI=1S/C24H23NO4S/c1-19(17-27-21-13-7-3-8-14-21)29-24(30)25(20-11-5-2-6-12-20)23(26)18-28-22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3
InChIKey
YYOWZTRRPNMLDR-UHFFFAOYSA-N
Compound name
O-(1-phenoxypropan-2-yl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.13477 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.14205 202.6
[M+Na]+ 444.12399 204.7
[M-H]- 420.12749 212.0
[M+NH4]+ 439.16859 211.8
[M+K]+ 460.09793 201.4
[M+H-H2O]+ 404.13203 192.0
[M+HCOO]- 466.13297 219.4
[M+CH3COO]- 480.14862 226.5
[M+Na-2H]- 442.10944 202.2
[M]+ 421.13422 207.1
[M]- 421.13532 207.1
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.