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]+ 246.14887 158.7
[M+Na]+ 268.13081 163.8
[M-H]- 244.13431 164.2
[M+NH4]+ 263.17541 178.7
[M+K]+ 284.10475 160.9
[M+H-H2O]+ 228.13885 151.4
[M+HCOO]- 290.13979 178.1
[M+CH3COO]- 304.15544 191.0
[M+Na-2H]- 266.11626 158.8
[M]+ 245.14104 156.5
[M]- 245.14214 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.