CID 3078418

(-)-1-(4-(2-oxo-1-pyrrolidinyl)-2-butynyl)-1-azoniabicyclo(3.1.0)hexane chloride

Structural Information

Molecular Formula
C13H19N2O
SMILES
C1CC2C[N+]2(C1)CC#CCN3CCCC3=O
InChI
InChI=1S/C13H19N2O/c16-13-6-3-8-14(13)7-1-2-9-15-10-4-5-12(15)11-15/h12H,3-11H2/q+1
InChIKey
ARAQGJMRBLIFGB-UHFFFAOYSA-N
Compound name
1-[4-(1-azoniabicyclo[3.1.0]hexan-1-yl)but-2-ynyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.14973 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.15701 146.7
[M+Na]+ 242.13895 161.7
[M-H]- 218.14245 151.3
[M+NH4]+ 237.18355 163.4
[M+K]+ 258.11289 147.1
[M+H-H2O]+ 202.14699 138.6
[M+HCOO]- 264.14793 160.8
[M+CH3COO]- 278.16358 190.0
[M+Na-2H]- 240.12440 151.7
[M]+ 219.14918 141.5
[M]- 219.15028 141.5
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

No patent data available for this compound.