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]+ 297.159746 178.0
[M+Na]+ 319.141688 186.7
[M-H]- 295.145194 178.6
[M+NH4]+ 314.186293 186.4
[M+K]+ 335.115628 180.5
[M+H-H2O]+ 279.149730 162.4
[M+HCOO]- 341.150671 182.2
[M+CH3COO]- 355.166321 223.8
[M+Na-2H]- 317.127136 178.0
[M]+ 296.15192142 168.7
[M]- 296.15301858 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.