CID 6410486

5-(3-(dimethylamino)propyl)-8-nitro-5h-pyridazino(3,4-b)(1,4)benzoxazine

Structural Information

Molecular Formula
C15H17N5O3
SMILES
CN(C)CCCN1C2=C(C=C(C=C2)[N+](=O)[O-])OC3=C1C=CN=N3
InChI
InChI=1S/C15H17N5O3/c1-18(2)8-3-9-19-12-5-4-11(20(21)22)10-14(12)23-15-13(19)6-7-16-17-15/h4-7,10H,3,8-9H2,1-2H3
InChIKey
JWJLTVQQUJAQCB-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.13315 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.14043 171.0
[M+Na]+ 338.12237 177.3
[M-H]- 314.12587 174.0
[M+NH4]+ 333.16697 181.3
[M+K]+ 354.09631 171.2
[M+H-H2O]+ 298.13041 164.8
[M+HCOO]- 360.13135 189.2
[M+CH3COO]- 374.14700 208.5
[M+Na-2H]- 336.10782 181.5
[M]+ 315.13260 172.5
[M]- 315.13370 172.5
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.