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]+ 233.128466 151.2
[M+Na]+ 255.110408 154.7
[M-H]- 231.113914 157.2
[M+NH4]+ 250.155013 167.5
[M+K]+ 271.084348 156.3
[M+H-H2O]+ 215.118450 143.4
[M+HCOO]- 277.119391 172.5
[M+CH3COO]- 291.135041 192.1
[M+Na-2H]- 253.095856 153.5
[M]+ 232.12064142 145.7
[M]- 232.12173858 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.