CID 3077706

135420-30-3

Structural Information

Molecular Formula
C17H21NO3
SMILES
CCCC1C(=O)N(C2=C(O1)C=C(C=C2)C(=O)C(=C)CC)C
InChI
InChI=1S/C17H21NO3/c1-5-7-14-17(20)18(4)13-9-8-12(10-15(13)21-14)16(19)11(3)6-2/h8-10,14H,3,5-7H2,1-2,4H3
InChIKey
PECSGVMVWHPLFJ-UHFFFAOYSA-N
Compound name
4-methyl-7-(2-methylidenebutanoyl)-2-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]+ 288.159406 167.3
[M+Na]+ 310.141348 174.6
[M-H]- 286.144854 170.8
[M+NH4]+ 305.185953 181.8
[M+K]+ 326.115288 172.1
[M+H-H2O]+ 270.149390 160.0
[M+HCOO]- 332.150331 183.1
[M+CH3COO]- 346.165981 206.5
[M+Na-2H]- 308.126796 168.3
[M]+ 287.15158142 169.6
[M]- 287.15267858 169.6
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.