CID 16228250

1-(4-ethylbenzoyl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C14H17NO3
SMILES
CCC1=CC=C(C=C1)C(=O)N2CCCC2C(=O)O
InChI
InChI=1S/C14H17NO3/c1-2-10-5-7-11(8-6-10)13(16)15-9-3-4-12(15)14(17)18/h5-8,12H,2-4,9H2,1H3,(H,17,18)
InChIKey
LNZBVBAFRSDMAX-UHFFFAOYSA-N
Compound name
1-(4-ethylbenzoyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.12085 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12813 156.9
[M+Na]+ 270.11007 162.6
[M-H]- 246.11357 160.7
[M+NH4]+ 265.15467 173.6
[M+K]+ 286.08401 159.8
[M+H-H2O]+ 230.11811 149.8
[M+HCOO]- 292.11905 175.4
[M+CH3COO]- 306.13470 190.5
[M+Na-2H]- 268.09552 156.3
[M]+ 247.12030 154.9
[M]- 247.12140 154.9
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.