CID 3048755

8-(p-ethylbenzyl)tropinium bromide mandelate

Structural Information

Molecular Formula
C23H27ClNO3
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H27ClNO3/c1-25(15-16-7-9-18(24)10-8-16)19-11-12-20(25)14-21(13-19)28-23(27)22(26)17-5-3-2-4-6-17/h2-10,19-22,26H,11-15H2,1H3/q+1
InChIKey
HBINGEOBMOEKIL-UHFFFAOYSA-N
Compound name
[8-[(4-chlorophenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.16794 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17522 198.5
[M+Na]+ 423.15716 202.8
[M-H]- 399.16066 203.9
[M+NH4]+ 418.20176 212.7
[M+K]+ 439.13110 190.7
[M+H-H2O]+ 383.16520 192.8
[M+HCOO]- 445.16614 206.4
[M+CH3COO]- 459.18179 210.9
[M+Na-2H]- 421.14261 199.2
[M]+ 400.16739 196.7
[M]- 400.16849 196.7
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.