CID 15954924

N-{4-[3-(2-benzyloxy-5-chloro-2-methoxy-phenyl)-thioureido]-phenyl}-acetamide

Structural Information

Molecular Formula
C23H24ClN3O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=CCC2(OC)OCC3=CC=CC=C3)Cl
InChI
InChI=1S/C23H24ClN3O3S/c1-16(28)25-19-8-10-20(11-9-19)26-22(31)27-21-14-18(24)12-13-23(21,29-2)30-15-17-6-4-3-5-7-17/h3-12,14H,13,15H2,1-2H3,(H,25,28)(H2,26,27,31)
InChIKey
ORMIJNOFDGJQPE-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-6-methoxy-6-phenylmethoxycyclohexa-1,3-dien-1-yl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.12268 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.12996 205.5
[M+Na]+ 480.11190 210.0
[M-H]- 456.11540 214.3
[M+NH4]+ 475.15650 216.1
[M+K]+ 496.08584 203.7
[M+H-H2O]+ 440.11994 197.0
[M+HCOO]- 502.12088 219.2
[M+CH3COO]- 516.13653 234.8
[M+Na-2H]- 478.09735 207.2
[M]+ 457.12213 209.3
[M]- 457.12323 209.3
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.