CID 3077701

135420-25-6

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]+ 276.159406 164.6
[M+Na]+ 298.141348 172.3
[M-H]- 274.144854 168.1
[M+NH4]+ 293.185953 179.7
[M+K]+ 314.115288 170.2
[M+H-H2O]+ 258.149390 157.2
[M+HCOO]- 320.150331 181.5
[M+CH3COO]- 334.165981 203.3
[M+Na-2H]- 296.126796 167.2
[M]+ 275.15158142 167.9
[M]- 275.15267858 167.9
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.