CID 6435370

Brn 4531262

Structural Information

Molecular Formula
C16H11BrO6
SMILES
C1=CC(=C(C=C1/C=C/C(=O)C2=CC(=C(C=C2O)O)Br)C(=O)O)O
InChI
InChI=1S/C16H11BrO6/c17-11-6-9(14(20)7-15(11)21)12(18)3-1-8-2-4-13(19)10(5-8)16(22)23/h1-7,19-21H,(H,22,23)/b3-1+
InChIKey
JSUDHEGPDOJCMT-HNQUOIGGSA-N
Compound name
5-[(E)-3-(5-bromo-2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.9739 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.98118 173.6
[M+Na]+ 400.96312 183.5
[M-H]- 376.96662 178.1
[M+NH4]+ 396.00772 186.5
[M+K]+ 416.93706 170.9
[M+H-H2O]+ 360.97116 172.2
[M+HCOO]- 422.97210 188.3
[M+CH3COO]- 436.98775 205.4
[M+Na-2H]- 398.94857 173.9
[M]+ 377.97335 191.3
[M]- 377.97445 191.3
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.