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 154.3
[M+Na]+ 274.08498 161.5
[M-H]- 250.08848 157.3
[M+NH4]+ 269.12958 171.2
[M+K]+ 290.05892 158.5
[M+H-H2O]+ 234.09302 146.8
[M+HCOO]- 296.09396 172.1
[M+CH3COO]- 310.10961 191.4
[M+Na-2H]- 272.07043 153.0
[M]+ 251.09521 151.3
[M]- 251.09631 151.3
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.