CID 75481901

2-(9-bromo-3,4-dihydro-2h-1,5-benzodioxepin-7-yl)acetonitrile

Structural Information

Molecular Formula
C11H10BrNO2
SMILES
C1COC2=C(C(=CC(=C2)CC#N)Br)OC1
InChI
InChI=1S/C11H10BrNO2/c12-9-6-8(2-3-13)7-10-11(9)15-5-1-4-14-10/h6-7H,1-2,4-5H2
InChIKey
GYRDMAKKMXIUTJ-UHFFFAOYSA-N
Compound name
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.9895 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.99678 142.6
[M+Na]+ 289.97872 154.1
[M-H]- 265.98222 149.1
[M+NH4]+ 285.02332 158.4
[M+K]+ 305.95266 147.8
[M+H-H2O]+ 249.98676 136.9
[M+HCOO]- 311.98770 158.5
[M+CH3COO]- 326.00335 155.3
[M+Na-2H]- 287.96417 151.0
[M]+ 266.98895 152.3
[M]- 266.99005 152.3
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.