CID 28936

Bromopropylate

Structural Information

Molecular Formula
C17H16Br2O3
SMILES
CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O
InChI
InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
InChIKey
FOANIXZHAMJWOI-UHFFFAOYSA-N
Compound name
propan-2-yl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

27
References

20683
Patents

425.94662 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.95390 176.5
[M+Na]+ 448.93584 184.4
[M-H]- 424.93934 184.0
[M+NH4]+ 443.98044 190.5
[M+K]+ 464.90978 169.4
[M+H-H2O]+ 408.94388 183.6
[M+HCOO]- 470.94482 188.3
[M+CH3COO]- 484.96047 219.5
[M+Na-2H]- 446.92129 179.8
[M]+ 425.94607 210.7
[M]- 425.94717 210.7
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.