CID 5747342

Brn 5442423

Structural Information

Molecular Formula
C18H13BrO4
SMILES
C1=CC=C(C=C1)/C(=C/C(=O)C(=O)/C=C(/C2=CC=C(C=C2)Br)\O)/O
InChI
InChI=1S/C18H13BrO4/c19-14-8-6-13(7-9-14)16(21)11-18(23)17(22)10-15(20)12-4-2-1-3-5-12/h1-11,20-21H/b15-10-,16-11-
InChIKey
ZBVPSPXCMAXXQE-XCMCHEKJSA-N
Compound name
(1Z,5Z)-1-(4-bromophenyl)-1,6-dihydroxy-6-phenylhexa-1,5-diene-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.99973 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.00701 178.0
[M+Na]+ 394.98895 185.1
[M-H]- 370.99245 183.7
[M+NH4]+ 390.03355 191.5
[M+K]+ 410.96289 172.5
[M+H-H2O]+ 354.99699 176.5
[M+HCOO]- 416.99793 193.1
[M+CH3COO]- 431.01358 206.3
[M+Na-2H]- 392.97440 178.3
[M]+ 371.99918 193.9
[M]- 372.00028 193.9
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.