CID 10246667

Penberol

Structural Information

Molecular Formula
C15H17BrO4
SMILES
CCCCCOC1=CC=C(C=C1)C(=O)/C(=C\C(=O)O)/Br
InChI
InChI=1S/C15H17BrO4/c1-2-3-4-9-20-12-7-5-11(6-8-12)15(19)13(16)10-14(17)18/h5-8,10H,2-4,9H2,1H3,(H,17,18)/b13-10+
InChIKey
KPUGJSNAPAAEJB-JLHYYAGUSA-N
Compound name
(E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

40
Patents

340.031 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.03828 170.8
[M+Na]+ 363.02022 178.9
[M-H]- 339.02372 174.8
[M+NH4]+ 358.06482 187.0
[M+K]+ 378.99416 167.4
[M+H-H2O]+ 323.02826 169.7
[M+HCOO]- 385.02920 187.8
[M+CH3COO]- 399.04485 204.4
[M+Na-2H]- 361.00567 172.0
[M]+ 340.03045 191.2
[M]- 340.03155 191.2
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