CID 3009076

1-(4-oxohexyl)-3-phenyl-thiourea

Structural Information

Molecular Formula
C13H18N2OS
SMILES
CCC(=O)CCCNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C13H18N2OS/c1-2-12(16)9-6-10-14-13(17)15-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,14,15,17)
InChIKey
GCPRCSCTCZZEIH-UHFFFAOYSA-N
Compound name
1-(4-oxohexyl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.11398 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12126 158.6
[M+Na]+ 273.10320 162.7
[M-H]- 249.10670 161.4
[M+NH4]+ 268.14780 175.4
[M+K]+ 289.07714 158.7
[M+H-H2O]+ 233.11124 151.2
[M+HCOO]- 295.11218 176.9
[M+CH3COO]- 309.12783 197.6
[M+Na-2H]- 271.08865 159.9
[M]+ 250.11343 159.1
[M]- 250.11453 159.1
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.