CID 9547984

1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea

Structural Information

Molecular Formula
C16H19FN4OS
SMILES
CCOC1=C(C(=NC=C1)CCNC(=S)NC2=NC=C(C=C2)C)F
InChI
InChI=1S/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23)
InChIKey
QOVMZMFNTIUFLU-UHFFFAOYSA-N
Compound name
1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

334.12637 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13365 176.2
[M+Na]+ 357.11559 183.3
[M-H]- 333.11909 178.9
[M+NH4]+ 352.16019 187.5
[M+K]+ 373.08953 177.1
[M+H-H2O]+ 317.12363 165.8
[M+HCOO]- 379.12457 192.5
[M+CH3COO]- 393.14022 213.7
[M+Na-2H]- 355.10104 177.8
[M]+ 334.12582 177.8
[M]- 334.12692 177.8
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

patents stripe