CID 3049458

Tropine phenylglyoxylate methiodide

Structural Information

Molecular Formula
C17H22NO3
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C(=O)C3=CC=CC=C3)C
InChI
InChI=1S/C17H22NO3/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/q+1
InChIKey
NPTMONODFKTFDT-UHFFFAOYSA-N
Compound name
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.15997 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.16725 168.8
[M+Na]+ 311.14919 173.9
[M-H]- 287.15269 173.0
[M+NH4]+ 306.19379 187.9
[M+K]+ 327.12313 165.2
[M+H-H2O]+ 271.15723 164.5
[M+HCOO]- 333.15817 183.8
[M+CH3COO]- 347.17382 193.9
[M+Na-2H]- 309.13464 172.3
[M]+ 288.15942 165.9
[M]- 288.16052 165.9
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.