CID 3077701

2,4-dimethyl-7-(1-oxohexyl)-2h-1,4-benzoxazin-3(4h)-one

Structural Information

Molecular Formula
C16H21NO3
SMILES
CCCCCC(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)C)C
InChI
InChI=1S/C16H21NO3/c1-4-5-6-7-14(18)12-8-9-13-15(10-12)20-11(2)16(19)17(13)3/h8-11H,4-7H2,1-3H3
InChIKey
UIZJKVJWRVLGTB-UHFFFAOYSA-N
Compound name
7-hexanoyl-2,4-dimethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.15213 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15941 164.8
[M+Na]+ 298.14135 177.5
[M+NH4]+ 293.18595 171.8
[M+K]+ 314.11529 171.1
[M-H]- 274.14485 167.3
[M+Na-2H]- 296.12680 167.7
[M]+ 275.15158 167.2
[M]- 275.15268 167.2
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.