CID 3086906

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

Structural Information

Molecular Formula
C12H20N2O
SMILES
CCN(C)CC#CCN1C(CCC1=O)C
InChI
InChI=1S/C12H20N2O/c1-4-13(3)9-5-6-10-14-11(2)7-8-12(14)15/h11H,4,7-10H2,1-3H3
InChIKey
DHTBHIFUXKMUGU-UHFFFAOYSA-N
Compound name
1-[4-[ethyl(methyl)amino]but-2-ynyl]-5-methylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

208.15756 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.16484 147.2
[M+Na]+ 231.14678 155.3
[M-H]- 207.15028 148.7
[M+NH4]+ 226.19138 165.0
[M+K]+ 247.12072 152.6
[M+H-H2O]+ 191.15482 134.2
[M+HCOO]- 253.15576 163.6
[M+CH3COO]- 267.17141 199.5
[M+Na-2H]- 229.13223 147.5
[M]+ 208.15701 142.2
[M]- 208.15811 142.2
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

No patent data available for this compound.