CID 118551

33798-02-6

Structural Information

Molecular Formula
C19H16Br4O4
SMILES
CC(=O)OC1=C(C=C(C=C1Br)C(C)(C)C2=CC(=C(C(=C2)Br)OC(=O)C)Br)Br
InChI
InChI=1S/C19H16Br4O4/c1-9(24)26-17-13(20)5-11(6-14(17)21)19(3,4)12-7-15(22)18(16(23)8-12)27-10(2)25/h5-8H,1-4H3
InChIKey
ZUBOJXBQSZDOID-UHFFFAOYSA-N
Compound name
[4-[2-(4-acetyloxy-3,5-dibromophenyl)propan-2-yl]-2,6-dibromophenyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

623.7782 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.78548 180.3
[M+Na]+ 646.76742 184.9
[M-H]- 622.77092 184.9
[M+NH4]+ 641.81202 187.6
[M+K]+ 662.74136 172.7
[M+H-H2O]+ 606.77546 197.1
[M+HCOO]- 668.77640 183.8
[M+CH3COO]- 682.79205 247.3
[M+Na-2H]- 644.75287 179.1
[M]+ 623.77765 219.7
[M]- 623.77875 219.7
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

patents stripe