CID 503644

Chembl165287

Structural Information

Molecular Formula
C20H17NO3S
SMILES
C1=CC=C(C=C1)CCOC(=S)N(C2=CC=CC=C2)C(=O)C3=CC=CO3
InChI
InChI=1S/C20H17NO3S/c22-19(18-12-7-14-23-18)21(17-10-5-2-6-11-17)20(25)24-15-13-16-8-3-1-4-9-16/h1-12,14H,13,15H2
InChIKey
MQDMRGAFVCZTEC-UHFFFAOYSA-N
Compound name
O-(2-phenylethyl) N-(furan-2-carbonyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.09293 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.10021 185.6
[M+Na]+ 374.08215 190.7
[M-H]- 350.08565 197.1
[M+NH4]+ 369.12675 199.0
[M+K]+ 390.05609 188.2
[M+H-H2O]+ 334.09019 177.1
[M+HCOO]- 396.09113 204.9
[M+CH3COO]- 410.10678 211.9
[M+Na-2H]- 372.06760 185.8
[M]+ 351.09238 189.7
[M]- 351.09348 189.7
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.