CID 369581

4-bromo-1,1-di(3'-ammoniumcarboxy-5'-chloro-4'-methoxy)phenyl-1-butene

Structural Information

Molecular Formula
C18H13BrCl2O6
SMILES
C1=C(C=C(C(=C1C(=O)O)O)Cl)C(=CCCBr)C2=CC(=C(C(=C2)Cl)O)C(=O)O
InChI
InChI=1S/C18H13BrCl2O6/c19-3-1-2-10(8-4-11(17(24)25)15(22)13(20)6-8)9-5-12(18(26)27)16(23)14(21)7-9/h2,4-7,22-23H,1,3H2,(H,24,25)(H,26,27)
InChIKey
QDUKOHJTVDMSDM-UHFFFAOYSA-N
Compound name
5-[4-bromo-1-(3-carboxy-5-chloro-4-hydroxyphenyl)but-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.92725 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.93453 185.6
[M+Na]+ 496.91647 196.9
[M-H]- 472.91997 190.0
[M+NH4]+ 491.96107 196.9
[M+K]+ 512.89041 182.0
[M+H-H2O]+ 456.92451 186.6
[M+HCOO]- 518.92545 190.4
[M+CH3COO]- 532.94110 220.2
[M+Na-2H]- 494.90192 183.4
[M]+ 473.92670 207.4
[M]- 473.92780 207.4
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.