CID 102008720

8-[(6,6-dimethylhepta-2,4-diyn-1-yl)(methyl)amino]-3,4-dihydro-2h-1,4-benzoxazin-3-one

Structural Information

Molecular Formula
C18H20N2O2
SMILES
CC(C)(C)C#CC#CCN(C)C1=CC=CC2=C1OCC(=O)N2
InChI
InChI=1S/C18H20N2O2/c1-18(2,3)11-6-5-7-12-20(4)15-10-8-9-14-17(15)22-13-16(21)19-14/h8-10H,12-13H2,1-4H3,(H,19,21)
InChIKey
JXKYUXXRAJKNAS-UHFFFAOYSA-N
Compound name
8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.15247 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 178.0
[M+Na]+ 319.14169 186.7
[M-H]- 295.14519 178.6
[M+NH4]+ 314.18629 186.4
[M+K]+ 335.11563 180.5
[M+H-H2O]+ 279.14973 162.4
[M+HCOO]- 341.15067 182.2
[M+CH3COO]- 355.16632 223.8
[M+Na-2H]- 317.12714 178.0
[M]+ 296.15192 168.7
[M]- 296.15302 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.