CID 165996802

(2s)-1-[(tert-butoxy)carbonyl]-2-ethynylpyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C12H17NO4
SMILES
CC(C)(C)OC(=O)N1CCC[C@]1(C#C)C(=O)O
InChI
InChI=1S/C12H17NO4/c1-5-12(9(14)15)7-6-8-13(12)10(16)17-11(2,3)4/h1H,6-8H2,2-4H3,(H,14,15)/t12-/m1/s1
InChIKey
JEQYARSZYUSJFV-GFCCVEGCSA-N
Compound name
(2S)-2-ethynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.11575 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12303 156.1
[M+Na]+ 262.10497 164.7
[M-H]- 238.10847 155.8
[M+NH4]+ 257.14957 173.3
[M+K]+ 278.07891 162.0
[M+H-H2O]+ 222.11301 145.5
[M+HCOO]- 284.11395 167.5
[M+CH3COO]- 298.12960 194.2
[M+Na-2H]- 260.09042 156.8
[M]+ 239.11520 150.7
[M]- 239.11630 150.7
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.