CID 3079224

1h-pyrrolizine-3-methanol, hexahydro-, benzoate (ester), hydrochloride, trans-

Structural Information

Molecular Formula
C15H19NO2
SMILES
C1C[C@H]2CC[C@H](N2C1)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H19NO2/c17-15(12-5-2-1-3-6-12)18-11-14-9-8-13-7-4-10-16(13)14/h1-3,5-6,13-14H,4,7-11H2/t13-,14-/m0/s1
InChIKey
JBWAEHZVBKETOE-KBPBESRZSA-N
Compound name
[(3S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.14159 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.148866 158.7
[M+Na]+ 268.130808 163.8
[M-H]- 244.134314 164.2
[M+NH4]+ 263.175413 178.7
[M+K]+ 284.104748 160.9
[M+H-H2O]+ 228.138850 151.4
[M+HCOO]- 290.139791 178.1
[M+CH3COO]- 304.155441 191.0
[M+Na-2H]- 266.116256 158.8
[M]+ 245.14104142 156.5
[M]- 245.14213858 156.5
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.