CID 3001123

149488-39-1

Structural Information

Molecular Formula
C17H20FN3OS
SMILES
CCOC1=C(C(=CC=C1)F)CCNC(=S)NC2=NC=C(C=C2)C
InChI
InChI=1S/C17H20FN3OS/c1-3-22-15-6-4-5-14(18)13(15)9-10-19-17(23)21-16-8-7-12(2)11-20-16/h4-8,11H,3,9-10H2,1-2H3,(H2,19,20,21,23)
InChIKey
QOWQLJPKVFLTTM-UHFFFAOYSA-N
Compound name
1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

333.1311 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.13838 176.5
[M+Na]+ 356.12032 183.1
[M-H]- 332.12382 180.4
[M+NH4]+ 351.16492 189.2
[M+K]+ 372.09426 177.0
[M+H-H2O]+ 316.12836 166.6
[M+HCOO]- 378.12930 193.7
[M+CH3COO]- 392.14495 214.0
[M+Na-2H]- 354.10577 177.4
[M]+ 333.13055 177.9
[M]- 333.13165 177.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.