CID 3087790

Brn 4319494

Structural Information

Molecular Formula
C15H19NO3
SMILES
CCCC(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)(C)C)C
InChI
InChI=1S/C15H19NO3/c1-5-6-12(17)10-7-8-11-13(9-10)19-15(2,3)14(18)16(11)4/h7-9H,5-6H2,1-4H3
InChIKey
ULIINUOUHATVLQ-UHFFFAOYSA-N
Compound name
7-butanoyl-2,2,4-trimethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1365 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.14378 157.9
[M+Na]+ 284.12572 167.2
[M-H]- 260.12922 162.1
[M+NH4]+ 279.17032 175.8
[M+K]+ 300.09966 165.6
[M+H-H2O]+ 244.13376 151.6
[M+HCOO]- 306.13470 175.3
[M+CH3COO]- 320.15035 199.9
[M+Na-2H]- 282.11117 162.5
[M]+ 261.13595 161.3
[M]- 261.13705 161.3
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.