CID 54595330

Rac-(3r,4r)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C6H9F2NO2
SMILES
C1[C@H]([C@@H](CN1)C(=O)O)C(F)F
InChI
InChI=1S/C6H9F2NO2/c7-5(8)3-1-9-2-4(3)6(10)11/h3-5,9H,1-2H2,(H,10,11)/t3-,4-/m1/s1
InChIKey
GWUOTCZXZDZSIG-QWWZWVQMSA-N
Compound name
(3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.06013 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06741 132.1
[M+Na]+ 188.04935 138.3
[M-H]- 164.05285 128.6
[M+NH4]+ 183.09395 151.3
[M+K]+ 204.02329 136.5
[M+H-H2O]+ 148.05739 124.9
[M+HCOO]- 210.05833 147.5
[M+CH3COO]- 224.07398 172.0
[M+Na-2H]- 186.03480 132.1
[M]+ 165.05958 124.3
[M]- 165.06068 124.3
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

No patent data available for this compound.