CID 5358572

Bromebric acid

Structural Information

Molecular Formula
C11H9BrO4
SMILES
COC1=CC=C(C=C1)C(=O)/C(=C\C(=O)O)/Br
InChI
InChI=1S/C11H9BrO4/c1-16-8-4-2-7(3-5-8)11(15)9(12)6-10(13)14/h2-6H,1H3,(H,13,14)/b9-6+
InChIKey
UPZFHUODAYGHDZ-RMKNXTFCSA-N
Compound name
(E)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

16
References

489
Patents

283.9684 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.97568 152.2
[M+Na]+ 306.95762 162.0
[M-H]- 282.96112 157.0
[M+NH4]+ 302.00222 170.6
[M+K]+ 322.93156 151.3
[M+H-H2O]+ 266.96566 151.8
[M+HCOO]- 328.96660 170.5
[M+CH3COO]- 342.98225 193.2
[M+Na-2H]- 304.94307 155.5
[M]+ 283.96785 171.3
[M]- 283.96895 171.3
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.