CID 389287

Nsc685105

Structural Information

Molecular Formula
C16H13BrO4
SMILES
COC(=O)C1=CC=C(C=C1)CCC2=CC(=O)C(=CC2=O)Br
InChI
InChI=1S/C16H13BrO4/c1-21-16(20)11-5-2-10(3-6-11)4-7-12-8-15(19)13(17)9-14(12)18/h2-3,5-6,8-9H,4,7H2,1H3
InChIKey
PDYFADHVQVCWHT-UHFFFAOYSA-N
Compound name
methyl 4-[2-(4-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

347.99973 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.00701 167.7
[M+Na]+ 370.98895 178.9
[M-H]- 346.99245 177.0
[M+NH4]+ 366.03355 184.8
[M+K]+ 386.96289 167.7
[M+H-H2O]+ 330.99699 166.4
[M+HCOO]- 392.99793 187.7
[M+CH3COO]- 407.01358 207.8
[M+Na-2H]- 368.97440 170.8
[M]+ 347.99918 188.9
[M]- 348.00028 188.9
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

No patent data available for this compound.