CID 479714

Schembl944523

Structural Information

Molecular Formula
C12H8ClN3O3
SMILES
COC1=CC2=C(C=C1)OC3=NN=C(C=C3C(=O)N2)Cl
InChI
InChI=1S/C12H8ClN3O3/c1-18-6-2-3-9-8(4-6)14-11(17)7-5-10(13)15-16-12(7)19-9/h2-5H,1H3,(H,14,17)
InChIKey
ZHDGNLPQNKBRQV-UHFFFAOYSA-N
Compound name
3-chloro-8-methoxy-6H-pyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

277.02542 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.03270 155.4
[M+Na]+ 300.01464 167.2
[M-H]- 276.01814 158.0
[M+NH4]+ 295.05924 168.3
[M+K]+ 315.98858 167.1
[M+H-H2O]+ 260.02268 146.8
[M+HCOO]- 322.02362 167.0
[M+CH3COO]- 336.03927 166.9
[M+Na-2H]- 298.00009 163.7
[M]+ 277.02487 156.7
[M]- 277.02597 156.7
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

patents stripe