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

7
Patents

109.052765 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.06004 120.9
[M+Na]+ 132.04198 130.9
[M-H]- 108.04549 120.5
[M+NH4]+ 127.08659 141.0
[M+K]+ 148.01592 127.4
[M+H-H2O]+ 92.050025 109.4
[M+HCOO]- 154.05097 136.4
[M+CH3COO]- 168.06662 173.6
[M+Na-2H]- 130.02743 124.6
[M]+ 109.05222 111.8
[M]- 109.05331 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