CID 3009075

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

Structural Information

Molecular Formula
C12H16N2OS
SMILES
CC(=O)CCCNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C12H16N2OS/c1-10(15)6-5-9-13-12(16)14-11-7-3-2-4-8-11/h2-4,7-8H,5-6,9H2,1H3,(H2,13,14,16)
InChIKey
RMYAQPWISRIVNA-UHFFFAOYSA-N
Compound name
1-(4-oxopentyl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.09833 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.10561 154.2
[M+Na]+ 259.08755 158.8
[M-H]- 235.09105 157.2
[M+NH4]+ 254.13215 171.5
[M+K]+ 275.06149 155.0
[M+H-H2O]+ 219.09559 147.0
[M+HCOO]- 281.09653 172.8
[M+CH3COO]- 295.11218 194.5
[M+Na-2H]- 257.07300 156.0
[M]+ 236.09778 154.3
[M]- 236.09888 154.3
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.