CID 113265115

(2s)-1-(3-fluoro-5-methylbenzoyl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C13H14FNO3
SMILES
CC1=CC(=CC(=C1)F)C(=O)N2CCC[C@H]2C(=O)O
InChI
InChI=1S/C13H14FNO3/c1-8-5-9(7-10(14)6-8)12(16)15-4-2-3-11(15)13(17)18/h5-7,11H,2-4H2,1H3,(H,17,18)/t11-/m0/s1
InChIKey
SEGVYHGOLIKHRX-NSHDSACASA-N
Compound name
(2S)-1-(3-fluoro-5-methylbenzoyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.09576 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10304 158.0
[M+Na]+ 274.08498 167.4
[M+NH4]+ 269.12958 163.8
[M+K]+ 290.05892 164.8
[M-H]- 250.08848 157.5
[M+Na-2H]- 272.07043 161.2
[M]+ 251.09521 158.7
[M]- 251.09631 158.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.