CID 6410502

Brn 1093666

Structural Information

Molecular Formula
C21H30ClN5O2
SMILES
CCN(CC)CCOC1=NN=C2C(=C1)N(C3=C(O2)C=C(C=C3)Cl)CCCN(C)C
InChI
InChI=1S/C21H30ClN5O2/c1-5-26(6-2)12-13-28-20-15-18-21(24-23-20)29-19-14-16(22)8-9-17(19)27(18)11-7-10-25(3)4/h8-9,14-15H,5-7,10-13H2,1-4H3
InChIKey
IBAKWWQTQYPHSE-UHFFFAOYSA-N
Compound name
3-[8-chloro-3-[2-(diethylamino)ethoxy]pyridazino[3,4-b][1,4]benzoxazin-5-yl]-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.2088 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.21608 205.8
[M+Na]+ 442.19802 212.2
[M-H]- 418.20152 209.1
[M+NH4]+ 437.24262 214.4
[M+K]+ 458.17196 208.9
[M+H-H2O]+ 402.20606 194.2
[M+HCOO]- 464.20700 217.9
[M+CH3COO]- 478.22265 239.3
[M+Na-2H]- 440.18347 209.4
[M]+ 419.20825 215.3
[M]- 419.20935 215.3
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.