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]+ 235.14411 155.0
[M+Na]+ 257.12605 161.5
[M-H]- 233.12955 157.4
[M+NH4]+ 252.17065 171.2
[M+K]+ 273.09999 157.9
[M+H-H2O]+ 217.13409 147.4
[M+HCOO]- 279.13503 171.8
[M+CH3COO]- 293.15068 189.5
[M+Na-2H]- 255.11150 154.2
[M]+ 234.13628 151.4
[M]- 234.13738 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.