CID 57417332

4-(1-methyl-2-pyrrolidinyl)-3-oxobutanoate

Structural Information

Molecular Formula
C9H15NO3
SMILES
CN1CCCC1CC(=O)CC(=O)O
InChI
InChI=1S/C9H15NO3/c1-10-4-2-3-7(10)5-8(11)6-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKey
WDFDPXMELFXBFU-UHFFFAOYSA-N
Compound name
4-(1-methylpyrrolidin-2-yl)-3-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
Patents

185.1052 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.11248 141.9
[M+Na]+ 208.09442 147.6
[M-H]- 184.09792 142.3
[M+NH4]+ 203.13902 161.2
[M+K]+ 224.06836 146.6
[M+H-H2O]+ 168.10246 136.0
[M+HCOO]- 230.10340 160.5
[M+CH3COO]- 244.11905 179.3
[M+Na-2H]- 206.07987 142.2
[M]+ 185.10465 140.3
[M]- 185.10575 140.3
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