CID 204042

1-pyrrolidineacetamide, n-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, monohydrochloride

Structural Information

Molecular Formula
C13H16N2O2
SMILES
C1CCN(C1)CC(=O)NC2=CC=CC=CC2=O
InChI
InChI=1S/C13H16N2O2/c16-12-7-3-1-2-6-11(12)14-13(17)10-15-8-4-5-9-15/h1-3,6-7H,4-5,8-10H2,(H,14,16,17)
InChIKey
JHMYHMIHSJJVFR-UHFFFAOYSA-N
Compound name
N-(7-oxocyclohepta-1,3,5-trien-1-yl)-2-pyrrolidin-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.12119 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.12847 151.2
[M+Na]+ 255.11041 154.7
[M-H]- 231.11391 157.2
[M+NH4]+ 250.15501 167.5
[M+K]+ 271.08435 156.3
[M+H-H2O]+ 215.11845 143.4
[M+HCOO]- 277.11939 172.5
[M+CH3COO]- 291.13504 192.1
[M+Na-2H]- 253.09586 153.5
[M]+ 232.12064 145.7
[M]- 232.12174 145.7
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.