CID 90941

1-butanoylpyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C9H15NO3
SMILES
CCCC(=O)N1CCCC1C(=O)O
InChI
InChI=1S/C9H15NO3/c1-2-4-8(11)10-6-3-5-7(10)9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKey
PNRXXKVCHJXHPZ-UHFFFAOYSA-N
Compound name
1-butanoylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

185.1052 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.11248 142.2
[M+Na]+ 208.09442 147.9
[M-H]- 184.09792 142.6
[M+NH4]+ 203.13902 161.6
[M+K]+ 224.06836 147.0
[M+H-H2O]+ 168.10246 136.3
[M+HCOO]- 230.10340 160.8
[M+CH3COO]- 244.11905 178.6
[M+Na-2H]- 206.07987 142.5
[M]+ 185.10465 140.4
[M]- 185.10575 140.4
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