CID 18690164

5-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile

Structural Information

Molecular Formula
C9H6BrN
SMILES
C1C(C2=C1C=CC=C2Br)C#N
InChI
InChI=1S/C9H6BrN/c10-8-3-1-2-6-4-7(5-11)9(6)8/h1-3,7H,4H2
InChIKey
XJLOZQFHCDKJSP-UHFFFAOYSA-N
Compound name
5-bromobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

206.96835 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.97563 122.9
[M+Na]+ 229.95757 136.7
[M-H]- 205.96107 128.8
[M+NH4]+ 225.00217 139.2
[M+K]+ 245.93151 128.6
[M+H-H2O]+ 189.96561 113.4
[M+HCOO]- 251.96655 142.4
[M+CH3COO]- 265.98220 199.1
[M+Na-2H]- 227.94302 132.3
[M]+ 206.96780 142.3
[M]- 206.96890 142.3
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

patents stripe