CID 5997029

71337-53-6

Structural Information

Molecular Formula
C18H8Br4O8
SMILES
C1=C(C=C(C(=C1C(=O)O)OC(=O)/C=C/C(=O)OC2=C(C=C(C=C2Br)Br)C(=O)O)Br)Br
InChI
InChI=1S/C18H8Br4O8/c19-7-3-9(17(25)26)15(11(21)5-7)29-13(23)1-2-14(24)30-16-10(18(27)28)4-8(20)6-12(16)22/h1-6H,(H,25,26)(H,27,28)/b2-1+
InChIKey
INZBQWPDNWVYFR-OWOJBTEDSA-N
Compound name
3,5-dibromo-2-[(E)-4-(2,4-dibromo-6-carboxyphenoxy)-4-oxobut-2-enoyl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

59
References

290
Patents

667.69525 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.70253 176.0
[M+Na]+ 690.68447 179.1
[M-H]- 666.68797 179.3
[M+NH4]+ 685.72907 181.5
[M+K]+ 706.65841 167.1
[M+H-H2O]+ 650.69251 191.8
[M+HCOO]- 712.69345 178.6
[M+CH3COO]- 726.70910 247.4
[M+Na-2H]- 688.66992 173.9
[M]+ 667.69470 214.4
[M]- 667.69580 214.4
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