CID 6410510

10h-pyridazino(4,5-b)(1,4)benzoxazine, 1-(2-(diethylamino)ethoxy)-10-methyl-7-nitro-, hemihydrate

Structural Information

Molecular Formula
C17H21N5O4
SMILES
CCN(CC)CCOC1=C2C(=CN=N1)OC3=C(N2C)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H21N5O4/c1-4-21(5-2)8-9-25-17-16-15(11-18-19-17)26-14-10-12(22(23)24)6-7-13(14)20(16)3/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKey
TVRJOWAFBAMZTP-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-(10-methyl-7-nitropyridazino[4,5-b][1,4]benzoxazin-1-yl)oxyethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.15936 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.16664 184.1
[M+Na]+ 382.14858 190.2
[M-H]- 358.15208 187.2
[M+NH4]+ 377.19318 192.8
[M+K]+ 398.12252 184.3
[M+H-H2O]+ 342.15662 177.6
[M+HCOO]- 404.15756 201.8
[M+CH3COO]- 418.17321 217.8
[M+Na-2H]- 380.13403 193.1
[M]+ 359.15881 188.0
[M]- 359.15991 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.