CID 9570864

Brn 4544104

Structural Information

Molecular Formula
C18H27N3O3
SMILES
CCN1C(=O)COC2=C1C=C(C=C2)/C(=N/OCCN(CC)CC)/C
InChI
InChI=1S/C18H27N3O3/c1-5-20(6-2)10-11-24-19-14(4)15-8-9-17-16(12-15)21(7-3)18(22)13-23-17/h8-9,12H,5-7,10-11,13H2,1-4H3/b19-14+
InChIKey
CCTWFJCPBZHIPA-XMHGGMMESA-N
Compound name
6-[(E)-N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-4-ethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.20523 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.21251 183.0
[M+Na]+ 356.19445 187.6
[M-H]- 332.19795 188.3
[M+NH4]+ 351.23905 195.9
[M+K]+ 372.16839 187.2
[M+H-H2O]+ 316.20249 173.6
[M+HCOO]- 378.20343 203.2
[M+CH3COO]- 392.21908 223.4
[M+Na-2H]- 354.17990 185.6
[M]+ 333.20468 188.0
[M]- 333.20578 188.0
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.