CID 10753357

7-bromo-4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one

Structural Information

Molecular Formula
C12H13BrO
SMILES
CC1(CCC(=O)C2=C1C=CC(=C2)Br)C
InChI
InChI=1S/C12H13BrO/c1-12(2)6-5-11(14)9-7-8(13)3-4-10(9)12/h3-4,7H,5-6H2,1-2H3
InChIKey
QZSBQGIPLDEDIX-UHFFFAOYSA-N
Compound name
7-bromo-4,4-dimethyl-2,3-dihydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

241
Patents

252.01498 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02226 146.5
[M+Na]+ 275.00420 158.9
[M-H]- 251.00770 154.0
[M+NH4]+ 270.04880 170.7
[M+K]+ 290.97814 147.6
[M+H-H2O]+ 235.01224 147.7
[M+HCOO]- 297.01318 165.1
[M+CH3COO]- 311.02883 192.5
[M+Na-2H]- 272.98965 154.2
[M]+ 252.01443 164.4
[M]- 252.01553 164.4
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