CID 6449468

Brn 5971518

Structural Information

Molecular Formula
C20H19NO3
SMILES
CC1(C(=O)N(C2=C(O1)C=C(C=C2)C(=O)/C=C/C3=CC=CC=C3)C)C
InChI
InChI=1S/C20H19NO3/c1-20(2)19(23)21(3)16-11-10-15(13-18(16)24-20)17(22)12-9-14-7-5-4-6-8-14/h4-13H,1-3H3/b12-9+
InChIKey
CLMNOXZXAXYHMF-FMIVXFBMSA-N
Compound name
2,2,4-trimethyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1365 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.14378 175.6
[M+Na]+ 344.12572 184.3
[M-H]- 320.12922 182.6
[M+NH4]+ 339.17032 190.3
[M+K]+ 360.09966 180.5
[M+H-H2O]+ 304.13376 166.9
[M+HCOO]- 366.13470 192.8
[M+CH3COO]- 380.15035 209.4
[M+Na-2H]- 342.11117 179.5
[M]+ 321.13595 177.1
[M]- 321.13705 177.1
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.