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

16
Patents

299.09692 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10420 165.0
[M+Na]+ 322.08614 170.4
[M-H]- 298.08964 166.0
[M+NH4]+ 317.13074 179.3
[M+K]+ 338.06008 167.9
[M+H-H2O]+ 282.09418 155.9
[M+HCOO]- 344.09512 180.5
[M+CH3COO]- 358.11077 198.3
[M+Na-2H]- 320.07159 162.1
[M]+ 299.09637 161.5
[M]- 299.09747 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