CID 3009077

1-(5-methyl-4-oxo-hexyl)-3-phenyl-thiourea

Structural Information

Molecular Formula
C14H20N2OS
SMILES
CC(C)C(=O)CCCNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C14H20N2OS/c1-11(2)13(17)9-6-10-15-14(18)16-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,15,16,18)
InChIKey
LHRLENFSDOZFPP-UHFFFAOYSA-N
Compound name
1-(5-methyl-4-oxohexyl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.12964 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.13692 163.6
[M+Na]+ 287.11886 167.0
[M-H]- 263.12236 166.3
[M+NH4]+ 282.16346 179.7
[M+K]+ 303.09280 163.4
[M+H-H2O]+ 247.12690 156.1
[M+HCOO]- 309.12784 180.5
[M+CH3COO]- 323.14349 201.4
[M+Na-2H]- 285.10431 163.3
[M]+ 264.12909 163.9
[M]- 264.13019 163.9
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.