CID 3077711

Brn 4326246

Structural Information

Molecular Formula
C17H21NO3
SMILES
CCCN1C2=C(C=C(C=C2)C(=O)C(=C)CC)OC(C1=O)C
InChI
InChI=1S/C17H21NO3/c1-5-9-18-14-8-7-13(16(19)11(3)6-2)10-15(14)21-12(4)17(18)20/h7-8,10,12H,3,5-6,9H2,1-2,4H3
InChIKey
OLQCNWQRBCMVHW-UHFFFAOYSA-N
Compound name
2-methyl-7-(2-methylidenebutanoyl)-4-propyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.15213 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15941 167.9
[M+Na]+ 310.14135 180.1
[M+NH4]+ 305.18595 174.3
[M+K]+ 326.11529 174.3
[M-H]- 286.14485 169.9
[M+Na-2H]- 308.12680 170.2
[M]+ 287.15158 170.1
[M]- 287.15268 170.1
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.