CID 10176765

U-80816

Structural Information

Molecular Formula
C13H16N2O
SMILES
CC1=CC=CN1CC#CCN2CCCC2=O
InChI
InChI=1S/C13H16N2O/c1-12-6-4-10-14(12)8-2-3-9-15-11-5-7-13(15)16/h4,6,10H,5,7-9,11H2,1H3
InChIKey
RBCXUJODVKKGBN-UHFFFAOYSA-N
Compound name
1-[4-(2-methylpyrrol-1-yl)but-2-ynyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.12627 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.133546 148.9
[M+Na]+ 239.115488 158.6
[M-H]- 215.118994 150.3
[M+NH4]+ 234.160093 165.9
[M+K]+ 255.089428 153.2
[M+H-H2O]+ 199.123530 134.5
[M+HCOO]- 261.124471 164.3
[M+CH3COO]- 275.140121 193.5
[M+Na-2H]- 237.100936 148.3
[M]+ 216.12572142 142.6
[M]- 216.12681858 142.6
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.