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]+ 265.097146 158.2
[M+Na]+ 287.079088 170.2
[M-H]- 263.082594 163.5
[M+NH4]+ 282.123693 172.4
[M+K]+ 303.053028 168.2
[M+H-H2O]+ 247.087130 146.0
[M+HCOO]- 309.088071 173.4
[M+CH3COO]- 323.103721 169.1
[M+Na-2H]- 285.064536 163.9
[M]+ 264.08932142 153.7
[M]- 264.09041858 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.