CID 66689059

2-propenoic acid, 2,4-dibromo-6-(1-methylpropyl)phenyl ester

Structural Information

Molecular Formula
C13H14Br2O2
SMILES
CCC(C)C1=C(C(=CC(=C1)Br)Br)OC(=O)C=C
InChI
InChI=1S/C13H14Br2O2/c1-4-8(3)10-6-9(14)7-11(15)13(10)17-12(16)5-2/h5-8H,2,4H2,1,3H3
InChIKey
JSRXZOZKQIYING-UHFFFAOYSA-N
Compound name
(2,4-dibromo-6-butan-2-ylphenyl) prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

235
Patents

359.93604 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.94332 156.5
[M+Na]+ 382.92526 166.8
[M-H]- 358.92876 163.1
[M+NH4]+ 377.96986 173.9
[M+K]+ 398.89920 151.0
[M+H-H2O]+ 342.93330 163.8
[M+HCOO]- 404.93424 170.8
[M+CH3COO]- 418.94989 214.1
[M+Na-2H]- 380.91071 159.5
[M]+ 359.93549 192.1
[M]- 359.93659 192.1
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

patents stripe