CID 20094836

3-bromo-6,7,8,9-tetrahydro-5h-benzo[7]annulen-6-one

Structural Information

Molecular Formula
C11H11BrO
SMILES
C1CC(=O)CC2=C(C1)C=CC(=C2)Br
InChI
InChI=1S/C11H11BrO/c12-10-5-4-8-2-1-3-11(13)7-9(8)6-10/h4-6H,1-3,7H2
InChIKey
HXWJNKZLVKSXGC-UHFFFAOYSA-N
Compound name
3-bromo-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

237.99933 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.00661 140.4
[M+Na]+ 260.98855 149.7
[M-H]- 236.99205 148.3
[M+NH4]+ 256.03315 161.5
[M+K]+ 276.96249 142.9
[M+H-H2O]+ 220.99659 142.3
[M+HCOO]- 282.99753 158.8
[M+CH3COO]- 297.01318 154.8
[M+Na-2H]- 258.97400 147.9
[M]+ 237.99878 153.3
[M]- 237.99988 153.3
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