CID 197263

116337-82-7

Structural Information

Molecular Formula
C15H17NO3
SMILES
CCC(=C)C(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)C)C
InChI
InChI=1S/C15H17NO3/c1-5-9(2)14(17)11-6-7-12-13(8-11)19-10(3)15(18)16(12)4/h6-8,10H,2,5H2,1,3-4H3
InChIKey
KSQWAFPOZRQKCX-UHFFFAOYSA-N
Compound name
2,4-dimethyl-7-(2-methylidenebutanoyl)-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.12085 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.12813 157.8
[M+Na]+ 282.11007 166.0
[M-H]- 258.11357 161.7
[M+NH4]+ 277.15467 173.4
[M+K]+ 298.08401 164.0
[M+H-H2O]+ 242.11811 150.9
[M+HCOO]- 304.11905 174.3
[M+CH3COO]- 318.13470 200.5
[M+Na-2H]- 280.09552 159.9
[M]+ 259.12030 159.4
[M]- 259.12140 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.