CID 121207368

4-ethynylpyrrolidin-2-one

Structural Information

Molecular Formula
C6H7NO
SMILES
C#CC1CC(=O)NC1
InChI
InChI=1S/C6H7NO/c1-2-5-3-6(8)7-4-5/h1,5H,3-4H2,(H,7,8)
InChIKey
VPFWRGMDQQGKOC-UHFFFAOYSA-N
Compound name
4-ethynylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

109.052765 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.060041 120.9
[M+Na]+ 132.041983 130.9
[M-H]- 108.045489 120.5
[M+NH4]+ 127.086588 141.0
[M+K]+ 148.015923 127.4
[M+H-H2O]+ 92.050025 109.4
[M+HCOO]- 154.050966 136.4
[M+CH3COO]- 168.066616 173.6
[M+Na-2H]- 130.027431 124.6
[M]+ 109.05221642 111.8
[M]- 109.05331358 111.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe