CID 162342191

Tert-butyl 3-ethynyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C12H16F3NO2
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(C#C)C(F)(F)F
InChI
InChI=1S/C12H16F3NO2/c1-5-11(12(13,14)15)6-7-16(8-11)9(17)18-10(2,3)4/h1H,6-8H2,2-4H3
InChIKey
AOOYSSMPUQXVLK-UHFFFAOYSA-N
Compound name
tert-butyl 3-ethynyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

263.1133 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12058 154.7
[M+Na]+ 286.10252 164.0
[M-H]- 262.10602 152.0
[M+NH4]+ 281.14712 171.8
[M+K]+ 302.07646 160.9
[M+H-H2O]+ 246.11056 141.9
[M+HCOO]- 308.11150 163.7
[M+CH3COO]- 322.12715 200.0
[M+Na-2H]- 284.08797 156.2
[M]+ 263.11275 145.7
[M]- 263.11385 145.7
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

patents stripe