CID 3086902

1-(4-(1-azetidinyl)-2-butynyl)-5-methyl-2-pyrrolidinone ethanedioate

Structural Information

Molecular Formula
C12H18N2O
SMILES
CC1CCC(=O)N1CC#CCN2CCC2
InChI
InChI=1S/C12H18N2O/c1-11-5-6-12(15)14(11)10-3-2-7-13-8-4-9-13/h11H,4-10H2,1H3
InChIKey
RMHKTTNQONQQRB-UHFFFAOYSA-N
Compound name
1-[4-(azetidin-1-yl)but-2-ynyl]-5-methylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

206.1419 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.149176 137.2
[M+Na]+ 229.131118 144.0
[M-H]- 205.134624 138.5
[M+NH4]+ 224.175723 147.5
[M+K]+ 245.105058 144.0
[M+H-H2O]+ 189.139160 119.5
[M+HCOO]- 251.140101 149.7
[M+CH3COO]- 265.155751 195.7
[M+Na-2H]- 227.116566 138.0
[M]+ 206.14135142 137.6
[M]- 206.14244858 137.6
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