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
9
Annotation Hits

27
References

20558
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

literature stripe

Patent stripe

patents stripe