CID 3009066

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

Structural Information

Molecular Formula
C15H22N2O2S
SMILES
CC(C)C(=O)CCCNC(=S)NC1=CC=C(C=C1)OC
InChI
InChI=1S/C15H22N2O2S/c1-11(2)14(18)5-4-10-16-15(20)17-12-6-8-13(19-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H2,16,17,20)
InChIKey
RWWHUCVMYLKQHX-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-(5-methyl-4-oxohexyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.1402 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14748 171.0
[M+Na]+ 317.12942 174.6
[M-H]- 293.13292 173.7
[M+NH4]+ 312.17402 186.1
[M+K]+ 333.10336 171.3
[M+H-H2O]+ 277.13746 163.3
[M+HCOO]- 339.13840 187.8
[M+CH3COO]- 353.15405 207.7
[M+Na-2H]- 315.11487 169.7
[M]+ 294.13965 173.4
[M]- 294.14075 173.4
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.