CID 3079551

126006-75-5

Structural Information

Molecular Formula
C21H19N3O2S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)OCC(=O)NNC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C21H19N3O2S/c25-20(23-24-21(27)22-18-9-5-2-6-10-18)15-26-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14H,15H2,(H,23,25)(H2,22,24,27)
InChIKey
JDPQNXYZJFEVJX-UHFFFAOYSA-N
Compound name
1-phenyl-3-[[2-(4-phenylphenoxy)acetyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.1198 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.127076 187.1
[M+Na]+ 400.109018 190.6
[M-H]- 376.112524 195.8
[M+NH4]+ 395.153623 197.6
[M+K]+ 416.082958 184.4
[M+H-H2O]+ 360.117060 177.1
[M+HCOO]- 422.118001 207.1
[M+CH3COO]- 436.133651 220.4
[M+Na-2H]- 398.094466 190.7
[M]+ 377.11925142 186.3
[M]- 377.12034858 186.3
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.