CID 503648

Chembl164956

Structural Information

Molecular Formula
C23H21NO3S
SMILES
CC1=CC=C(C=C1)C(=O)N(C2=CC=CC=C2)C(=S)OCCOC3=CC=CC=C3
InChI
InChI=1S/C23H21NO3S/c1-18-12-14-19(15-13-18)22(25)24(20-8-4-2-5-9-20)23(28)27-17-16-26-21-10-6-3-7-11-21/h2-15H,16-17H2,1H3
InChIKey
USQWCMZLROBUOZ-UHFFFAOYSA-N
Compound name
O-(2-phenoxyethyl) N-(4-methylbenzoyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.1242 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.13148 195.1
[M+Na]+ 414.11342 199.2
[M-H]- 390.11692 205.1
[M+NH4]+ 409.15802 206.1
[M+K]+ 430.08736 194.8
[M+H-H2O]+ 374.12146 184.8
[M+HCOO]- 436.12240 213.0
[M+CH3COO]- 450.13805 221.9
[M+Na-2H]- 412.09887 195.3
[M]+ 391.12365 198.9
[M]- 391.12475 198.9
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.