CID 3086900

1-(4-(diethylamino)-2-butynyl)-5-methyl-2-pyrrolidinone ethanedioate (2:3)

Structural Information

Molecular Formula
C13H22N2O
SMILES
CCN(CC)CC#CCN1C(CCC1=O)C
InChI
InChI=1S/C13H22N2O/c1-4-14(5-2)10-6-7-11-15-12(3)8-9-13(15)16/h12H,4-5,8-11H2,1-3H3
InChIKey
JAQGGIPGDYWRJW-UHFFFAOYSA-N
Compound name
1-[4-(diethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

222.17322 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.18050 151.2
[M+Na]+ 245.16244 158.9
[M-H]- 221.16594 152.4
[M+NH4]+ 240.20704 168.4
[M+K]+ 261.13638 155.9
[M+H-H2O]+ 205.17048 137.9
[M+HCOO]- 267.17142 167.3
[M+CH3COO]- 281.18707 202.2
[M+Na-2H]- 243.14789 151.0
[M]+ 222.17267 146.5
[M]- 222.17377 146.5
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