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

1
Patents

265.1314 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 161.5
[M+Na]+ 288.12062 166.8
[M-H]- 264.12412 163.7
[M+NH4]+ 283.16522 178.7
[M+K]+ 304.09456 164.0
[M+H-H2O]+ 248.12866 154.7
[M+HCOO]- 310.12960 179.5
[M+CH3COO]- 324.14525 187.8
[M+Na-2H]- 286.10607 163.6
[M]+ 265.13085 160.3
[M]- 265.13195 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