CID 108220

Iometopane

Structural Information

Molecular Formula
C16H20INO2
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)I)C(=O)OC
InChI
InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKey
SIIICDNNMDMWCI-YJNKXOJESA-N
Compound name
methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

420
References

964
Patents

385.0539 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.06118 165.8
[M+Na]+ 408.04312 165.4
[M-H]- 384.04662 162.9
[M+NH4]+ 403.08772 179.2
[M+K]+ 424.01706 167.7
[M+H-H2O]+ 368.05116 155.3
[M+HCOO]- 430.05210 177.4
[M+CH3COO]- 444.06775 208.9
[M+Na-2H]- 406.02857 154.9
[M]+ 385.05335 162.3
[M]- 385.05445 162.3
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