CID 3001155

181305-32-8

Structural Information

Molecular Formula
C17H16BrFN4OS
SMILES
CCOC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)C#N
InChI
InChI=1S/C17H16BrFN4OS/c1-2-24-15-5-4-14(19)12(13(15)9-20)7-8-21-17(25)23-16-6-3-11(18)10-22-16/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
InChIKey
ABMFUNFAKALUSS-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(2-cyano-3-ethoxy-6-fluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.0212 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.02848 180.5
[M+Na]+ 445.01042 192.2
[M-H]- 421.01392 184.5
[M+NH4]+ 440.05502 191.9
[M+K]+ 460.98436 177.8
[M+H-H2O]+ 405.01846 169.8
[M+HCOO]- 467.01940 194.2
[M+CH3COO]- 481.03505 231.3
[M+Na-2H]- 442.99587 182.0
[M]+ 422.02065 193.2
[M]- 422.02175 193.2
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.