CID 5277335

[4-[(4-phenylphenyl)methoxy]phenyl]methylthiourea

Structural Information

Molecular Formula
C21H20N2OS
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)COC3=CC=C(C=C3)CNC(=S)N
InChI
InChI=1S/C21H20N2OS/c22-21(25)23-14-16-8-12-20(13-9-16)24-15-17-6-10-19(11-7-17)18-4-2-1-3-5-18/h1-13H,14-15H2,(H3,22,23,25)
InChIKey
DKASHBMBOTWWCP-UHFFFAOYSA-N
Compound name
[4-[(4-phenylphenyl)methoxy]phenyl]methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

348.12964 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13692 181.7
[M+Na]+ 371.11886 187.1
[M-H]- 347.12236 190.4
[M+NH4]+ 366.16346 194.0
[M+K]+ 387.09280 179.9
[M+H-H2O]+ 331.12690 172.3
[M+HCOO]- 393.12784 200.8
[M+CH3COO]- 407.14349 191.4
[M+Na-2H]- 369.10431 183.7
[M]+ 348.12909 181.2
[M]- 348.13019 181.2
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