CID 479738

6-allyl-8-methyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C15H13N3O2
SMILES
CC1=CC2=C(C=C1)OC3=C(C=CN=N3)C(=O)N2CC=C
InChI
InChI=1S/C15H13N3O2/c1-3-8-18-12-9-10(2)4-5-13(12)20-14-11(15(18)19)6-7-16-17-14/h3-7,9H,1,8H2,2H3
InChIKey
MLMFGQMAXQVSSZ-UHFFFAOYSA-N
Compound name
8-methyl-6-prop-2-enylpyridazino[3,4-b][1,5]benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.10077 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10805 159.6
[M+Na]+ 290.08999 169.7
[M-H]- 266.09349 163.4
[M+NH4]+ 285.13459 172.6
[M+K]+ 306.06393 169.5
[M+H-H2O]+ 250.09803 150.7
[M+HCOO]- 312.09897 175.9
[M+CH3COO]- 326.11462 170.9
[M+Na-2H]- 288.07544 167.0
[M]+ 267.10022 159.7
[M]- 267.10132 159.7
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

No patent data available for this compound.