CID 11137118

5-ethynyl-2-pyrrolidinone

Structural Information

Molecular Formula
C6H7NO
SMILES
C#CC1CCC(=O)N1
InChI
InChI=1S/C6H7NO/c1-2-5-3-4-6(8)7-5/h1,5H,3-4H2,(H,7,8)
InChIKey
ODCJSCFWGWZDMF-UHFFFAOYSA-N
Compound name
5-ethynylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

109.052765 Da
Monoisotopic Mass

-0.2
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

literature stripe

Patent stripe

patents stripe