CID 3009070

1-(3-oxobutyl)-3-phenyl-thiourea

Structural Information

Molecular Formula
C11H14N2OS
SMILES
CC(=O)CCNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C11H14N2OS/c1-9(14)7-8-12-11(15)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,12,13,15)
InChIKey
OPSZYEOKMRFQHO-UHFFFAOYSA-N
Compound name
1-(3-oxobutyl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.08269 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.08997 149.8
[M+Na]+ 245.07191 154.8
[M-H]- 221.07541 153.0
[M+NH4]+ 240.11651 167.7
[M+K]+ 261.04585 151.3
[M+H-H2O]+ 205.07995 142.8
[M+HCOO]- 267.08089 168.8
[M+CH3COO]- 281.09654 191.5
[M+Na-2H]- 243.05736 152.1
[M]+ 222.08214 149.6
[M]- 222.08324 149.6
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.