CID 453949

2cn-7,9,10trime-dboa-11one

Structural Information

Molecular Formula
C17H14N2O2
SMILES
CC1=CC(=C2C(=C1)OC3=C(C=C(C=C3)C#N)C(=O)N2C)C
InChI
InChI=1S/C17H14N2O2/c1-10-6-11(2)16-15(7-10)21-14-5-4-12(9-18)8-13(14)17(20)19(16)3/h4-8H,1-3H3
InChIKey
WUKFGTRLGMGCPE-UHFFFAOYSA-N
Compound name
2,4,5-trimethyl-6-oxobenzo[b][1,4]benzoxazepine-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.10553 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11281 162.2
[M+Na]+ 301.09475 174.6
[M-H]- 277.09825 167.7
[M+NH4]+ 296.13935 176.2
[M+K]+ 317.06869 172.6
[M+H-H2O]+ 261.10279 150.1
[M+HCOO]- 323.10373 177.1
[M+CH3COO]- 337.11938 173.1
[M+Na-2H]- 299.08020 166.9
[M]+ 278.10498 158.3
[M]- 278.10608 158.3
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.