CID 15954873

Schembl6816199

Structural Information

Molecular Formula
C22H20ClN3O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OCC3=CC=CC=C3)Cl
InChI
InChI=1S/C22H20ClN3O2S/c1-15(27)24-17-7-9-18(10-8-17)25-22(29)26-19-11-12-21(20(23)13-19)28-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,24,27)(H2,25,26,29)
InChIKey
FWIJFVJYQKXCEA-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-phenylmethoxyphenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

425.09647 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.10375 199.1
[M+Na]+ 448.08569 204.3
[M-H]- 424.08919 208.2
[M+NH4]+ 443.13029 209.1
[M+K]+ 464.05963 196.8
[M+H-H2O]+ 408.09373 190.1
[M+HCOO]- 470.09467 214.2
[M+CH3COO]- 484.11032 229.8
[M+Na-2H]- 446.07114 200.3
[M]+ 425.09592 202.1
[M]- 425.09702 202.1
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

patents stripe