CID 121604476

2108676-11-3

Structural Information

Molecular Formula
C14H15F2NO4
SMILES
C1[C@H]([C@@H](CN1C(=O)OCC2=CC=CC=C2)C(=O)O)C(F)F
InChI
InChI=1S/C14H15F2NO4/c15-12(16)10-6-17(7-11(10)13(18)19)14(20)21-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,18,19)/t10-,11-/m1/s1
InChIKey
GNPZPRAMGBOIEV-GHMZBOCLSA-N
Compound name
(3S,4S)-4-(difluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

299.09692 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.104196 165.0
[M+Na]+ 322.086138 170.4
[M-H]- 298.089644 166.0
[M+NH4]+ 317.130743 179.3
[M+K]+ 338.060078 167.9
[M+H-H2O]+ 282.094180 155.9
[M+HCOO]- 344.095121 180.5
[M+CH3COO]- 358.110771 198.3
[M+Na-2H]- 320.071586 162.1
[M]+ 299.09637142 161.5
[M]- 299.09746858 161.5
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