CID 20115093

1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C13H13F2NO4
SMILES
C1CC(N(C1)C(=O)C2=CC=CC=C2OC(F)F)C(=O)O
InChI
InChI=1S/C13H13F2NO4/c14-13(15)20-10-6-2-1-4-8(10)11(17)16-7-3-5-9(16)12(18)19/h1-2,4,6,9,13H,3,5,7H2,(H,18,19)
InChIKey
QTAYEQHTTYYOEZ-UHFFFAOYSA-N
Compound name
1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.08127 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08855 160.0
[M+Na]+ 308.07049 165.8
[M-H]- 284.07399 161.3
[M+NH4]+ 303.11509 174.9
[M+K]+ 324.04443 163.5
[M+H-H2O]+ 268.07853 151.1
[M+HCOO]- 330.07947 175.9
[M+CH3COO]- 344.09512 196.0
[M+Na-2H]- 306.05594 157.8
[M]+ 285.08072 156.3
[M]- 285.08182 156.3
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.