CID 503641

Chembl164630

Structural Information

Molecular Formula
C22H19NO2S
SMILES
C1=CC=C(C=C1)CCOC(=S)N(C2=CC=CC=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H19NO2S/c24-21(19-12-6-2-7-13-19)23(20-14-8-3-9-15-20)22(26)25-17-16-18-10-4-1-5-11-18/h1-15H,16-17H2
InChIKey
UJHINOIKABKOTJ-UHFFFAOYSA-N
Compound name
O-(2-phenylethyl) N-benzoyl-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.11365 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12093 187.3
[M+Na]+ 384.10287 191.3
[M-H]- 360.10637 197.2
[M+NH4]+ 379.14747 199.5
[M+K]+ 400.07681 186.3
[M+H-H2O]+ 344.11091 177.4
[M+HCOO]- 406.11185 205.4
[M+CH3COO]- 420.12750 215.8
[M+Na-2H]- 382.08832 188.6
[M]+ 361.11310 189.0
[M]- 361.11420 189.0
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.