CID 3065055

Lu 22-135

Structural Information

Molecular Formula
C20H18FN3O2
SMILES
CN1CCC(=CC1)C2=CN(C3=C2C=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)F
InChI
InChI=1S/C20H18FN3O2/c1-22-10-8-14(9-11-22)19-13-23(16-4-2-15(21)3-5-16)20-7-6-17(24(25)26)12-18(19)20/h2-8,12-13H,9-11H2,1H3
InChIKey
XMEYKENMGPBBQT-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

351.1383 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.14558 182.0
[M+Na]+ 374.12752 189.6
[M-H]- 350.13102 189.3
[M+NH4]+ 369.17212 193.9
[M+K]+ 390.10146 179.0
[M+H-H2O]+ 334.13556 175.1
[M+HCOO]- 396.13650 201.6
[M+CH3COO]- 410.15215 209.3
[M+Na-2H]- 372.11297 185.7
[M]+ 351.13775 179.0
[M]- 351.13885 179.0
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