CID 337806

82038-67-3

Structural Information

Molecular Formula
C7H9NO
SMILES
C#CC(=O)N1CCCC1
InChI
InChI=1S/C7H9NO/c1-2-7(9)8-5-3-4-6-8/h1H,3-6H2
InChIKey
GYMKXYIJIPTPRG-UHFFFAOYSA-N
Compound name
1-pyrrolidin-1-ylprop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

123.06841 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 125.4
[M+Na]+ 146.057628 134.3
[M-H]- 122.061134 125.8
[M+NH4]+ 141.102233 145.3
[M+K]+ 162.031568 131.7
[M+H-H2O]+ 106.065670 113.2
[M+HCOO]- 168.066611 141.0
[M+CH3COO]- 182.082261 177.9
[M+Na-2H]- 144.043076 128.5
[M]+ 123.06786142 117.2
[M]- 123.06895858 117.2
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