CID 3002051

Akos003487562

Structural Information

Molecular Formula
C17H20N2OS
SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C17H20N2OS/c1-2-3-13-20-16-11-9-15(10-12-16)19-17(21)18-14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3,(H2,18,19,21)
InChIKey
ULZIGLXKOWCAIY-UHFFFAOYSA-N
Compound name
1-(4-butoxyphenyl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.12964 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13692 169.6
[M+Na]+ 323.11886 174.5
[M-H]- 299.12236 175.6
[M+NH4]+ 318.16346 184.4
[M+K]+ 339.09280 169.0
[M+H-H2O]+ 283.12690 161.2
[M+HCOO]- 345.12784 189.2
[M+CH3COO]- 359.14349 206.4
[M+Na-2H]- 321.10431 172.4
[M]+ 300.12909 170.8
[M]- 300.13019 170.8
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.