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

24
Patents

123.06841 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.07569 125.4
[M+Na]+ 146.05763 134.3
[M-H]- 122.06113 125.8
[M+NH4]+ 141.10223 145.3
[M+K]+ 162.03157 131.7
[M+H-H2O]+ 106.06567 113.2
[M+HCOO]- 168.06661 141.0
[M+CH3COO]- 182.08226 177.9
[M+Na-2H]- 144.04308 128.5
[M]+ 123.06786 117.2
[M]- 123.06896 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