CID 171990240

Hennaminal

Structural Information

Molecular Formula
C13H18N2O2
SMILES
CC(C)C[C@H]1C=CC(=O)N1C2=CC(=O)CCN2
InChI
InChI=1S/C13H18N2O2/c1-9(2)7-10-3-4-13(17)15(10)12-8-11(16)5-6-14-12/h3-4,8-10,14H,5-7H2,1-2H3/t10-/m1/s1
InChIKey
AJNBHXPPPQUPGG-SNVBAGLBSA-N
Compound name
6-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-2,3-dihydro-1H-pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.13683 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.144106 155.0
[M+Na]+ 257.126048 161.5
[M-H]- 233.129554 157.4
[M+NH4]+ 252.170653 171.2
[M+K]+ 273.099988 157.9
[M+H-H2O]+ 217.134090 147.4
[M+HCOO]- 279.135031 171.8
[M+CH3COO]- 293.150681 189.5
[M+Na-2H]- 255.111496 154.2
[M]+ 234.13628142 151.4
[M]- 234.13737858 151.4
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

No patent data available for this compound.