CID 72703475

Asem f-18

Structural Information

Molecular Formula
C19H19FN2O2S
SMILES
C1CN2CCC1N(CC2)C3=CC4=C(C=C3)C5=C(S4(=O)=O)C(=CC=C5)[18F]
InChI
InChI=1S/C19H19FN2O2S/c20-17-3-1-2-16-15-5-4-14(12-18(15)25(23,24)19(16)17)22-11-10-21-8-6-13(22)7-9-21/h1-5,12-13H,6-11H2/i20-1
InChIKey
JIGWWGDIEUWCOR-LRFGSCOBSA-N
Compound name
3-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-(18F)fluoranyldibenzothiophene 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

357.11768 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12496 185.0
[M+Na]+ 380.10690 196.3
[M-H]- 356.11040 187.9
[M+NH4]+ 375.15150 203.6
[M+K]+ 396.08084 189.0
[M+H-H2O]+ 340.11494 182.4
[M+HCOO]- 402.11588 189.6
[M+CH3COO]- 416.13153 192.9
[M+Na-2H]- 378.09235 190.9
[M]+ 357.11713 186.5
[M]- 357.11823 186.5
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