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

2
Patents

254.12666 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.13394 158.8
[M+Na]+ 277.11588 166.7
[M-H]- 253.11938 159.5
[M+NH4]+ 272.16048 175.6
[M+K]+ 293.08982 165.0
[M+H-H2O]+ 237.12392 147.4
[M+HCOO]- 299.12486 172.3
[M+CH3COO]- 313.14051 200.9
[M+Na-2H]- 275.10133 160.3
[M]+ 254.12611 154.2
[M]- 254.12721 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