CID 3078881

116337-74-7

Structural Information

Molecular Formula
C14H17NO3
SMILES
CCCC(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)C)C
InChI
InChI=1S/C14H17NO3/c1-4-5-12(16)10-6-7-11-13(8-10)18-9(2)14(17)15(11)3/h6-9H,4-5H2,1-3H3
InChIKey
URXLWCOMYBVKCA-UHFFFAOYSA-N
Compound name
7-butanoyl-2,4-dimethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.12085 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12813 155.1
[M+Na]+ 270.11007 163.7
[M-H]- 246.11357 159.0
[M+NH4]+ 265.15467 171.4
[M+K]+ 286.08401 162.0
[M+H-H2O]+ 230.11811 148.1
[M+HCOO]- 292.11905 172.7
[M+CH3COO]- 306.13470 197.3
[M+Na-2H]- 268.09552 158.8
[M]+ 247.12030 157.7
[M]- 247.12140 157.7
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.