CID 94089

1-octyl-5-oxopyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C13H23NO3
SMILES
CCCCCCCCN1CC(CC1=O)C(=O)O
InChI
InChI=1S/C13H23NO3/c1-2-3-4-5-6-7-8-14-10-11(13(16)17)9-12(14)15/h11H,2-10H2,1H3,(H,16,17)
InChIKey
KTVSYQGGEIIOPJ-UHFFFAOYSA-N
Compound name
1-octyl-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

241.1678 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.175076 159.2
[M+Na]+ 264.157018 164.3
[M-H]- 240.160524 159.1
[M+NH4]+ 259.201623 176.6
[M+K]+ 280.130958 161.9
[M+H-H2O]+ 224.165060 152.8
[M+HCOO]- 286.166001 177.4
[M+CH3COO]- 300.181651 191.7
[M+Na-2H]- 262.142466 158.0
[M]+ 241.16725142 160.1
[M]- 241.16834858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.