CID 688168

(s)-1-benzyl 2-methyl pyrrolidine-1,2-dicarboxylate

Structural Information

Molecular Formula
C14H17NO4
SMILES
COC(=O)[C@@H]1CCCN1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKey
BLQYEDXWEDWCNJ-LBPRGKRZSA-N
Compound name
1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

214
Patents

263.11575 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12303 160.1
[M+Na]+ 286.10497 165.4
[M-H]- 262.10847 165.0
[M+NH4]+ 281.14957 176.7
[M+K]+ 302.07891 164.1
[M+H-H2O]+ 246.11301 152.3
[M+HCOO]- 308.11395 180.4
[M+CH3COO]- 322.12960 192.6
[M+Na-2H]- 284.09042 160.7
[M]+ 263.11520 160.8
[M]- 263.11630 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe