CID 3087788

Brn 5949006

Structural Information

Molecular Formula
C14H17NO3
SMILES
CCCC(=O)C1=CC2=C(C=C1)NC(=O)C(O2)(C)C
InChI
InChI=1S/C14H17NO3/c1-4-5-11(16)9-6-7-10-12(8-9)18-14(2,3)13(17)15-10/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKey
JURWDUYEOLKWQH-UHFFFAOYSA-N
Compound name
7-butanoyl-2,2-dimethyl-4H-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 163.4
[M-H]- 246.11357 157.7
[M+NH4]+ 265.15467 172.5
[M+K]+ 286.08401 161.2
[M+H-H2O]+ 230.11811 148.9
[M+HCOO]- 292.11905 171.3
[M+CH3COO]- 306.13470 193.1
[M+Na-2H]- 268.09552 160.3
[M]+ 247.12030 155.9
[M]- 247.12140 155.9
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.