CID 12464313

1-(prop-2-yn-1-yl)pyrrolidin-2-one

Structural Information

Molecular Formula
C7H9NO
SMILES
C#CCN1CCCC1=O
InChI
InChI=1S/C7H9NO/c1-2-5-8-6-3-4-7(8)9/h1H,3-6H2
InChIKey
QRGALCLKIGCPJI-UHFFFAOYSA-N
Compound name
1-prop-2-ynylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

123.06841 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 123.0
[M+Na]+ 146.057628 132.9
[M-H]- 122.061134 123.6
[M+NH4]+ 141.102233 143.2
[M+K]+ 162.031568 130.0
[M+H-H2O]+ 106.065670 111.1
[M+HCOO]- 168.066611 139.6
[M+CH3COO]- 182.082261 178.8
[M+Na-2H]- 144.043076 126.8
[M]+ 123.06786142 115.9
[M]- 123.06895858 115.9
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