CID 148041981

3017121-07-9

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-/m0/s1
InChIKey
JEQYARSZYUSJFV-LBPRGKRZSA-N
Compound name
(2R)-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]+ 240.123026 156.1
[M+Na]+ 262.104968 164.7
[M-H]- 238.108474 155.8
[M+NH4]+ 257.149573 173.3
[M+K]+ 278.078908 162.0
[M+H-H2O]+ 222.113010 145.5
[M+HCOO]- 284.113951 167.5
[M+CH3COO]- 298.129601 194.2
[M+Na-2H]- 260.090416 156.8
[M]+ 239.11520142 150.7
[M]- 239.11629858 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.