CID 479755

6-allyl-8,10-dimethyl-pyridazino[3,4-b][1,5]benzoxazepin-5-one

Structural Information

Molecular Formula
C16H15N3O2
SMILES
CC1=CC(=C2C(=C1)N(C(=O)C3=C(O2)N=NC=C3)CC=C)C
InChI
InChI=1S/C16H15N3O2/c1-4-7-19-13-9-10(2)8-11(3)14(13)21-15-12(16(19)20)5-6-17-18-15/h4-6,8-9H,1,7H2,2-3H3
InChIKey
QRNFAPJBVZQSRP-UHFFFAOYSA-N
Compound name
8,10-dimethyl-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

281.11642 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12370 164.5
[M+Na]+ 304.10564 175.0
[M-H]- 280.10914 168.5
[M+NH4]+ 299.15024 177.2
[M+K]+ 320.07958 174.7
[M+H-H2O]+ 264.11368 155.6
[M+HCOO]- 326.11462 180.4
[M+CH3COO]- 340.13027 175.7
[M+Na-2H]- 302.09109 170.6
[M]+ 281.11587 165.3
[M]- 281.11697 165.3
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.