CID 3059018

75990-57-7

Structural Information

Molecular Formula
C17H17BrO2
SMILES
CC(C)(C(C1=CC=C(C=C1)Br)O)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H17BrO2/c1-17(2,15(19)12-6-4-3-5-7-12)16(20)13-8-10-14(18)11-9-13/h3-11,16,20H,1-2H3
InChIKey
PJCZDDPOISFUER-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.0412 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04848 171.5
[M+Na]+ 355.03042 180.0
[M-H]- 331.03392 178.9
[M+NH4]+ 350.07502 188.0
[M+K]+ 371.00436 168.3
[M+H-H2O]+ 315.03846 170.7
[M+HCOO]- 377.03940 187.9
[M+CH3COO]- 391.05505 203.9
[M+Na-2H]- 353.01587 175.7
[M]+ 332.04065 189.1
[M]- 332.04175 189.1
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

No patent data available for this compound.