CID 453946

2cn-7,10dime-dboa-11one

Structural Information

Molecular Formula
C16H12N2O2
SMILES
CC1=CC2=C(C=C1)N(C(=O)C3=C(O2)C=CC(=C3)C#N)C
InChI
InChI=1S/C16H12N2O2/c1-10-3-5-13-15(7-10)20-14-6-4-11(9-17)8-12(14)16(19)18(13)2/h3-8H,1-2H3
InChIKey
PDWANTHUWHWFIR-UHFFFAOYSA-N
Compound name
2,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepine-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.08987 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.09715 158.2
[M+Na]+ 287.07909 170.2
[M-H]- 263.08259 163.5
[M+NH4]+ 282.12369 172.4
[M+K]+ 303.05303 168.2
[M+H-H2O]+ 247.08713 146.0
[M+HCOO]- 309.08807 173.4
[M+CH3COO]- 323.10372 169.1
[M+Na-2H]- 285.06454 163.9
[M]+ 264.08932 153.7
[M]- 264.09042 153.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.