CID 3691574

7-bromo-2-tetralone

Structural Information

Molecular Formula
C10H9BrO
SMILES
C1CC2=C(CC1=O)C=C(C=C2)Br
InChI
InChI=1S/C10H9BrO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1,3,5H,2,4,6H2
InChIKey
NCTYMQMYDHAKCE-UHFFFAOYSA-N
Compound name
7-bromo-3,4-dihydro-1H-naphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

215
Patents

223.98367 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.99095 139.5
[M+Na]+ 246.97289 150.9
[M-H]- 222.97639 146.6
[M+NH4]+ 242.01749 162.5
[M+K]+ 262.94683 140.0
[M+H-H2O]+ 206.98093 140.3
[M+HCOO]- 268.98187 158.8
[M+CH3COO]- 282.99752 186.2
[M+Na-2H]- 244.95834 147.8
[M]+ 223.98312 155.9
[M]- 223.98422 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe