CID 503643

Chembl164280

Structural Information

Molecular Formula
C22H25NO3S
SMILES
C1CCC(CC1)N(C(=O)C2=CC=CC=C2)C(=S)OCCOC3=CC=CC=C3
InChI
InChI=1S/C22H25NO3S/c24-21(18-10-4-1-5-11-18)23(19-12-6-2-7-13-19)22(27)26-17-16-25-20-14-8-3-9-15-20/h1,3-5,8-11,14-15,19H,2,6-7,12-13,16-17H2
InChIKey
HKYJZRVRVZRMGW-UHFFFAOYSA-N
Compound name
O-(2-phenoxyethyl) N-benzoyl-N-cyclohexylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.15552 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.16280 192.3
[M+Na]+ 406.14474 192.9
[M-H]- 382.14824 200.9
[M+NH4]+ 401.18934 203.2
[M+K]+ 422.11868 189.3
[M+H-H2O]+ 366.15278 182.3
[M+HCOO]- 428.15372 206.4
[M+CH3COO]- 442.16937 218.9
[M+Na-2H]- 404.13019 191.1
[M]+ 383.15497 191.3
[M]- 383.15607 191.3
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.