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]+ 378.12708 187.1
[M+Na]+ 400.10902 190.6
[M-H]- 376.11252 195.8
[M+NH4]+ 395.15362 197.6
[M+K]+ 416.08296 184.4
[M+H-H2O]+ 360.11706 177.1
[M+HCOO]- 422.11800 207.1
[M+CH3COO]- 436.13365 220.4
[M+Na-2H]- 398.09447 190.7
[M]+ 377.11925 186.3
[M]- 377.12035 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.