CID 3465231

Pentabromophenyl acrylate

Structural Information

Molecular Formula
C9H3Br5O2
SMILES
C=CC(=O)OC1=C(C(=C(C(=C1Br)Br)Br)Br)Br
InChI
InChI=1S/C9H3Br5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1H2
InChIKey
BKKVYNMMVYEBGR-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentabromophenyl) prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1557
Patents

537.605 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.612276 165.5
[M+Na]+ 560.594218 172.9
[M-H]- 536.597724 169.1
[M+NH4]+ 555.638823 172.8
[M+K]+ 576.568158 161.3
[M+H-H2O]+ 520.602260 182.6
[M+HCOO]- 582.603201 168.9
[M+CH3COO]- 596.618851 246.3
[M+Na-2H]- 558.579666 165.3
[M]+ 537.60445142 196.1
[M]- 537.60554858 196.1
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