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 150.7
[M+Na]+ 256.09442 158.9
[M-H]- 232.09792 154.5
[M+NH4]+ 251.13902 167.3
[M+K]+ 272.06836 157.4
[M+H-H2O]+ 216.10246 143.7
[M+HCOO]- 278.10340 168.7
[M+CH3COO]- 292.11905 193.0
[M+Na-2H]- 254.07987 155.7
[M]+ 233.10465 152.6
[M]- 233.10575 152.6
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.