CID 43141442

5-bromo-6,7,8,9-tetrahydro-5h-benzo[7]annulene

Structural Information

Molecular Formula
C11H13Br
SMILES
C1CCC2=CC=CC=C2C(C1)Br
InChI
InChI=1S/C11H13Br/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7,11H,2,4,6,8H2
InChIKey
IJZYOXSLTXQZMK-UHFFFAOYSA-N
Compound name
5-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

224.02007 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.027346 139.6
[M+Na]+ 247.009288 148.0
[M-H]- 223.012794 147.1
[M+NH4]+ 242.053893 161.1
[M+K]+ 262.983228 141.0
[M+H-H2O]+ 207.017330 141.5
[M+HCOO]- 269.018271 157.7
[M+CH3COO]- 283.033921 153.7
[M+Na-2H]- 244.994736 147.6
[M]+ 224.01952142 151.5
[M]- 224.02061858 151.5
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