CID 11674430

Chembl201403

Structural Information

Molecular Formula
C19H17N3OS
SMILES
C1=CC=C(C=C1)COC2=C(N=CC=C2)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C19H17N3OS/c24-19(21-16-10-5-2-6-11-16)22-18-17(12-7-13-20-18)23-14-15-8-3-1-4-9-15/h1-13H,14H2,(H2,20,21,22,24)
InChIKey
NGJPMRLICDBXEP-UHFFFAOYSA-N
Compound name
1-phenyl-3-(3-phenylmethoxypyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

335.10922 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11650 175.9
[M+Na]+ 358.09844 181.5
[M-H]- 334.10194 183.8
[M+NH4]+ 353.14304 187.4
[M+K]+ 374.07238 174.7
[M+H-H2O]+ 318.10648 166.0
[M+HCOO]- 380.10742 195.1
[M+CH3COO]- 394.12307 185.7
[M+Na-2H]- 356.08389 180.9
[M]+ 335.10867 175.7
[M]- 335.10977 175.7
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.