CID 2793698

1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C15H19NO3
SMILES
CCCCC1=CC=C(C=C1)N2CC(CC2=O)C(=O)O
InChI
InChI=1S/C15H19NO3/c1-2-3-4-11-5-7-13(8-6-11)16-10-12(15(18)19)9-14(16)17/h5-8,12H,2-4,9-10H2,1H3,(H,18,19)
InChIKey
LMCVFDCBQBJVTN-UHFFFAOYSA-N
Compound name
1-(4-butylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

261.1365 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.143776 160.7
[M+Na]+ 284.125718 167.1
[M-H]- 260.129224 164.5
[M+NH4]+ 279.170323 177.2
[M+K]+ 300.099658 163.5
[M+H-H2O]+ 244.133760 153.5
[M+HCOO]- 306.134701 179.8
[M+CH3COO]- 320.150351 194.5
[M+Na-2H]- 282.111166 160.0
[M]+ 261.13595142 160.1
[M]- 261.13704858 160.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe