CID 3002939

Schembl6766219

Structural Information

Molecular Formula
C14H15N3OS
SMILES
C1=CC=C(C=C1)OCCNC(=S)NC2=CC=CC=N2
InChI
InChI=1S/C14H15N3OS/c19-14(17-13-8-4-5-9-15-13)16-10-11-18-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,15,16,17,19)
InChIKey
RFROJUPYUFWVPT-UHFFFAOYSA-N
Compound name
1-(2-phenoxyethyl)-3-pyridin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

273.0936 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10088 159.7
[M+Na]+ 296.08282 165.1
[M-H]- 272.08632 164.5
[M+NH4]+ 291.12742 174.0
[M+K]+ 312.05676 160.1
[M+H-H2O]+ 256.09086 150.9
[M+HCOO]- 318.09180 179.1
[M+CH3COO]- 332.10745 198.9
[M+Na-2H]- 294.06827 165.0
[M]+ 273.09305 159.9
[M]- 273.09415 159.9
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.