CID 3042480

L-proline, 1-((4-fluorophenyl)methyl)-5-oxo-, 2-(dimethylamino)ethyl ester, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C16H21FN2O3
SMILES
CN(C)CCOC(=O)[C@@H]1CCC(=O)N1CC2=CC=C(C=C2)F
InChI
InChI=1S/C16H21FN2O3/c1-18(2)9-10-22-16(21)14-7-8-15(20)19(14)11-12-3-5-13(17)6-4-12/h3-6,14H,7-11H2,1-2H3/t14-/m0/s1
InChIKey
JIRQHZNSQMDAPM-AWEZNQCLSA-N
Compound name
2-(dimethylamino)ethyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.15363 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16091 171.3
[M+Na]+ 331.14285 177.1
[M-H]- 307.14635 176.4
[M+NH4]+ 326.18745 186.9
[M+K]+ 347.11679 175.1
[M+H-H2O]+ 291.15089 162.1
[M+HCOO]- 353.15183 192.1
[M+CH3COO]- 367.16748 210.4
[M+Na-2H]- 329.12830 169.8
[M]+ 308.15308 172.4
[M]- 308.15418 172.4
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.