CID 13858447

Dumetorine

Structural Information

Molecular Formula
C13H21NO2
SMILES
CC1=CC(=O)OC(C1)CC2CCCCN2C
InChI
InChI=1S/C13H21NO2/c1-10-7-12(16-13(15)8-10)9-11-5-3-4-6-14(11)2/h8,11-12H,3-7,9H2,1-2H3
InChIKey
JFFVCKNYHMIHTF-UHFFFAOYSA-N
Compound name
4-methyl-2-[(1-methylpiperidin-2-yl)methyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

223.15723 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.16451 153.0
[M+Na]+ 246.14645 158.0
[M-H]- 222.14995 158.0
[M+NH4]+ 241.19105 168.6
[M+K]+ 262.12039 156.8
[M+H-H2O]+ 206.15449 145.2
[M+HCOO]- 268.15543 168.8
[M+CH3COO]- 282.17108 190.1
[M+Na-2H]- 244.13190 155.2
[M]+ 223.15668 149.0
[M]- 223.15778 149.0
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

patents stripe