CID 192709

Ns00126993

Structural Information

Molecular Formula
C16H20INO2
SMILES
CC1CC2C[C@@H]([C@@H](C1N2)C(=O)OC)C3=CC=C(C=C3)[123I]
InChI
InChI=1S/C16H20INO2/c1-9-7-12-8-13(10-3-5-11(17)6-4-10)14(15(9)18-12)16(19)20-2/h3-6,9,12-15,18H,7-8H2,1-2H3/t9?,12?,13-,14+,15?/m1/s1/i17-4
InChIKey
YOPOKGULBANIGH-WNVRSZDWSA-N
Compound name
methyl (2S,3S)-3-(4-iodophenyl)-7-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.055 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.062276 166.4
[M+Na]+ 404.044218 165.6
[M-H]- 380.047724 162.2
[M+NH4]+ 399.088823 179.2
[M+K]+ 420.018158 167.2
[M+H-H2O]+ 364.052260 156.3
[M+HCOO]- 426.053201 176.6
[M+CH3COO]- 440.068851 206.4
[M+Na-2H]- 402.029666 155.1
[M]+ 381.05445142 161.2
[M]- 381.05554858 161.2
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

No patent data available for this compound.