CID 56828972

1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C12H12FNO3
SMILES
CC1=C(C=CC(=C1)N2CC(CC2=O)C(=O)O)F
InChI
InChI=1S/C12H12FNO3/c1-7-4-9(2-3-10(7)13)14-6-8(12(16)17)5-11(14)15/h2-4,8H,5-6H2,1H3,(H,16,17)
InChIKey
UTSIKWMYNNYFSX-UHFFFAOYSA-N
Compound name
1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

237.08012 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.08740 149.0
[M+Na]+ 260.06934 157.8
[M-H]- 236.07284 152.4
[M+NH4]+ 255.11394 166.8
[M+K]+ 276.04328 154.5
[M+H-H2O]+ 220.07738 141.8
[M+HCOO]- 282.07832 168.1
[M+CH3COO]- 296.09397 189.4
[M+Na-2H]- 258.05479 148.8
[M]+ 237.07957 146.8
[M]- 237.08067 146.8
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