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]+ 295.147476 171.0
[M+Na]+ 317.129418 174.6
[M-H]- 293.132924 173.7
[M+NH4]+ 312.174023 186.1
[M+K]+ 333.103358 171.3
[M+H-H2O]+ 277.137460 163.3
[M+HCOO]- 339.138401 187.8
[M+CH3COO]- 353.154051 207.7
[M+Na-2H]- 315.114866 169.7
[M]+ 294.13965142 173.4
[M]- 294.14074858 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.