CID 145722633

Pmpbb3 f-18

Structural Information

Molecular Formula
C20H20FN3O2S
SMILES
CNC1=NC=C(C=C1)/C=C/C=C/C2=NC3=C(S2)C=C(C=C3)OCC(C[18F])O
InChI
InChI=1S/C20H20FN3O2S/c1-22-19-9-6-14(12-23-19)4-2-3-5-20-24-17-8-7-16(10-18(17)27-20)26-13-15(25)11-21/h2-10,12,15,25H,11,13H2,1H3,(H,22,23)/b4-2+,5-3+/i21-1
InChIKey
XXNYLYXTRMQXJS-CDLXMPELSA-N
Compound name
1-(18F)fluoranyl-3-[[2-[(1E,3E)-4-[6-(methylamino)pyridin-3-yl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

384.12857 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.13585 189.7
[M+Na]+ 407.11779 201.2
[M+NH4]+ 402.16239 195.5
[M+K]+ 423.09173 193.3
[M-H]- 383.12129 191.1
[M+Na-2H]- 405.10324 194.9
[M]+ 384.12802 192.0
[M]- 384.12912 192.0
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

patents stripe