CID 22475495

Benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C14H19NO4
SMILES
C1CC(N(C1)C(=O)OCC2=CC=CC=C2)(CO)CO
InChI
InChI=1S/C14H19NO4/c16-10-14(11-17)7-4-8-15(14)13(18)19-9-12-5-2-1-3-6-12/h1-3,5-6,16-17H,4,7-11H2
InChIKey
CPSMHFAJFNZUOF-UHFFFAOYSA-N
Compound name
benzyl 2,2-bis(hydroxymethyl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

265.1314 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.138676 161.5
[M+Na]+ 288.120618 166.8
[M-H]- 264.124124 163.7
[M+NH4]+ 283.165223 178.7
[M+K]+ 304.094558 164.0
[M+H-H2O]+ 248.128660 154.7
[M+HCOO]- 310.129601 179.5
[M+CH3COO]- 324.145251 187.8
[M+Na-2H]- 286.106066 163.6
[M]+ 265.13085142 160.3
[M]- 265.13194858 160.3
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

patents stripe