CID 101043695

2-{1-[(tert-butoxy)carbonyl]-3-cyanopyrrolidin-3-yl}acetic acid

Structural Information

Molecular Formula
C12H18N2O4
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(CC(=O)O)C#N
InChI
InChI=1S/C12H18N2O4/c1-11(2,3)18-10(17)14-5-4-12(7-13,8-14)6-9(15)16/h4-6,8H2,1-3H3,(H,15,16)
InChIKey
SEWRHQAYZOBQOH-UHFFFAOYSA-N
Compound name
2-[3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

254.12666 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.133936 158.8
[M+Na]+ 277.115878 166.7
[M-H]- 253.119384 159.5
[M+NH4]+ 272.160483 175.6
[M+K]+ 293.089818 165.0
[M+H-H2O]+ 237.123920 147.4
[M+HCOO]- 299.124861 172.3
[M+CH3COO]- 313.140511 200.9
[M+Na-2H]- 275.101326 160.3
[M]+ 254.12611142 154.2
[M]- 254.12720858 154.2
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