CID 70654

Einecs 214-099-5

Structural Information

Molecular Formula
C12H17NO2
SMILES
CC1C(=C(NC(=C1C(=O)C)C)C)C(=O)C
InChI
InChI=1S/C12H17NO2/c1-6-11(9(4)14)7(2)13-8(3)12(6)10(5)15/h6,13H,1-5H3
InChIKey
BFHJJFUZJSTSBY-UHFFFAOYSA-N
Compound name
1-(5-acetyl-2,4,6-trimethyl-1,4-dihydropyridin-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

207.12593 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 145.1
[M+Na]+ 230.11515 153.7
[M-H]- 206.11865 146.7
[M+NH4]+ 225.15975 162.9
[M+K]+ 246.08909 151.1
[M+H-H2O]+ 190.12319 139.6
[M+HCOO]- 252.12413 163.3
[M+CH3COO]- 266.13978 189.6
[M+Na-2H]- 228.10060 145.3
[M]+ 207.12538 145.2
[M]- 207.12648 145.2
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