CID 5747343

Brn 5443656

Structural Information

Molecular Formula
C19H15BrO4
SMILES
CC1=CC=C(C=C1)/C(=C/C(=O)C(=O)/C=C(/C2=CC=C(C=C2)Br)\O)/O
InChI
InChI=1S/C19H15BrO4/c1-12-2-4-13(5-3-12)16(21)10-18(23)19(24)11-17(22)14-6-8-15(20)9-7-14/h2-11,21-22H,1H3/b16-10-,17-11-
InChIKey
HDNJOIHPXMXFKE-APGQMXJTSA-N
Compound name
(1Z,5Z)-1-(4-bromophenyl)-1,6-dihydroxy-6-(4-methylphenyl)hexa-1,5-diene-3,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.01538 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.02266 181.6
[M+Na]+ 409.00460 189.1
[M-H]- 385.00810 187.5
[M+NH4]+ 404.04920 194.9
[M+K]+ 424.97854 176.4
[M+H-H2O]+ 369.01264 180.1
[M+HCOO]- 431.01358 196.3
[M+CH3COO]- 445.02923 210.2
[M+Na-2H]- 406.99005 180.8
[M]+ 386.01483 198.2
[M]- 386.01593 198.2
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.