CID 3077704

135420-28-9

Structural Information

Molecular Formula
C16H21NO3
SMILES
CCCC(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)C)CCC
InChI
InChI=1S/C16H21NO3/c1-4-6-14(18)12-7-8-13-15(10-12)20-11(3)16(19)17(13)9-5-2/h7-8,10-11H,4-6,9H2,1-3H3
InChIKey
RIUXFCGWGIHEFN-UHFFFAOYSA-N
Compound name
7-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.15213 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15941 164.6
[M+Na]+ 298.14135 172.3
[M-H]- 274.14485 168.1
[M+NH4]+ 293.18595 179.7
[M+K]+ 314.11529 170.2
[M+H-H2O]+ 258.14939 157.2
[M+HCOO]- 320.15033 181.5
[M+CH3COO]- 334.16598 203.3
[M+Na-2H]- 296.12680 167.2
[M]+ 275.15158 167.9
[M]- 275.15268 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.