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]+ 237.105606 154.2
[M+Na]+ 259.087548 158.8
[M-H]- 235.091054 157.2
[M+NH4]+ 254.132153 171.5
[M+K]+ 275.061488 155.0
[M+H-H2O]+ 219.095590 147.0
[M+HCOO]- 281.096531 172.8
[M+CH3COO]- 295.112181 194.5
[M+Na-2H]- 257.072996 156.0
[M]+ 236.09778142 154.3
[M]- 236.09887858 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.