CID 3087789

Brn 4319335

Structural Information

Molecular Formula
C13H15NO3
SMILES
CCCC(=O)C1=CC2=C(C=C1)N(C(=O)CO2)C
InChI
InChI=1S/C13H15NO3/c1-3-4-11(15)9-5-6-10-12(7-9)17-8-13(16)14(10)2/h5-7H,3-4,8H2,1-2H3
InChIKey
UQLUXLRYULISKR-UHFFFAOYSA-N
Compound name
7-butanoyl-4-methyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.1052 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 151.4
[M+Na]+ 256.09442 164.3
[M+NH4]+ 251.13902 158.9
[M+K]+ 272.06836 158.5
[M-H]- 232.09792 153.9
[M+Na-2H]- 254.07987 155.3
[M]+ 233.10465 153.8
[M]- 233.10575 153.8
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.