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

15
References

583
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

literature stripe

Patent stripe

patents stripe