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]+ 262.143776 157.9
[M+Na]+ 284.125718 167.2
[M-H]- 260.129224 162.1
[M+NH4]+ 279.170323 175.8
[M+K]+ 300.099658 165.6
[M+H-H2O]+ 244.133760 151.6
[M+HCOO]- 306.134701 175.3
[M+CH3COO]- 320.150351 199.9
[M+Na-2H]- 282.111166 162.5
[M]+ 261.13595142 161.3
[M]- 261.13704858 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.