CID 487999

Chembl265292

Structural Information

Molecular Formula
C16H17BrO4
SMILES
CC(C)(C)C(=O)OCC1C=C(C(=O)O1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H17BrO4/c1-16(2,3)15(19)20-9-12-8-13(14(18)21-12)10-4-6-11(17)7-5-10/h4-8,12H,9H2,1-3H3
InChIKey
PJQMGNCJOYTUEZ-UHFFFAOYSA-N
Compound name
[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.031 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.03828 175.8
[M+Na]+ 375.02022 186.6
[M-H]- 351.02372 185.8
[M+NH4]+ 370.06482 193.4
[M+K]+ 390.99416 177.2
[M+H-H2O]+ 335.02826 175.7
[M+HCOO]- 397.02920 194.1
[M+CH3COO]- 411.04485 207.0
[M+Na-2H]- 373.00567 178.8
[M]+ 352.03045 198.1
[M]- 352.03155 198.1
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

No patent data available for this compound.