CID 503642

Chembl164496

Structural Information

Molecular Formula
C22H18ClNO2S
SMILES
C1=CC=C(C=C1)CCOC(=S)N(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H18ClNO2S/c23-19-13-11-18(12-14-19)21(25)24(20-9-5-2-6-10-20)22(27)26-16-15-17-7-3-1-4-8-17/h1-14H,15-16H2
InChIKey
POXGVFVVCAMNOP-UHFFFAOYSA-N
Compound name
O-(2-phenylethyl) N-(4-chlorobenzoyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.07468 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.08196 192.6
[M+Na]+ 418.06390 198.2
[M-H]- 394.06740 203.0
[M+NH4]+ 413.10850 204.7
[M+K]+ 434.03784 191.9
[M+H-H2O]+ 378.07194 183.7
[M+HCOO]- 440.07288 206.4
[M+CH3COO]- 454.08853 220.4
[M+Na-2H]- 416.04935 192.9
[M]+ 395.07413 197.4
[M]- 395.07523 197.4
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.