CID 3000505

N-[[3-fluoro-4-ethoxy-pyrid-2-yl]ethyl]-n'-[5-nitrilomethyl-pyridyl]-thiourea

Structural Information

Molecular Formula
C16H16FN5OS
SMILES
CCOC1=C(C(=NC=C1)CCNC(=S)NC2=NC=C(C=C2)C#N)F
InChI
InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)
InChIKey
PQSCCWFMTRVFDA-UHFFFAOYSA-N
Compound name
1-(5-cyanopyridin-2-yl)-3-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

345.10596 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11324 179.9
[M+Na]+ 368.09518 188.2
[M-H]- 344.09868 181.2
[M+NH4]+ 363.13978 189.0
[M+K]+ 384.06912 182.5
[M+H-H2O]+ 328.10322 162.9
[M+HCOO]- 390.10416 192.4
[M+CH3COO]- 404.11981 223.6
[M+Na-2H]- 366.08063 180.9
[M]+ 345.10541 175.6
[M]- 345.10651 175.6
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