CID 3077707

Brn 4324323

Structural Information

Molecular Formula
C16H19NO3
SMILES
CCCC(=C)C(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)C)C
InChI
InChI=1S/C16H19NO3/c1-5-6-10(2)15(18)12-7-8-13-14(9-12)20-11(3)16(19)17(13)4/h7-9,11H,2,5-6H2,1,3-4H3
InChIKey
WKXMVMYUQRBVSS-UHFFFAOYSA-N
Compound name
2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.1365 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 162.5
[M+Na]+ 296.12572 170.3
[M-H]- 272.12922 166.2
[M+NH4]+ 291.17032 177.6
[M+K]+ 312.09966 168.1
[M+H-H2O]+ 256.13376 155.5
[M+HCOO]- 318.13470 178.7
[M+CH3COO]- 332.15035 203.5
[M+Na-2H]- 294.11117 164.1
[M]+ 273.13595 164.6
[M]- 273.13705 164.6
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.