CID 5406789

Methyl 4-(4-bromophenyl)-2-hydroxy-4-oxobut-2-enoate

Structural Information

Molecular Formula
C11H9BrO4
SMILES
COC(=O)C(=O)/C=C(/C1=CC=C(C=C1)Br)\O
InChI
InChI=1S/C11H9BrO4/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7/h2-6,13H,1H3/b9-6-
InChIKey
VVXPHNFANFKOJY-TWGQIWQCSA-N
Compound name
methyl (Z)-4-(4-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

283.9684 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.97568 152.4
[M+Na]+ 306.95762 162.2
[M-H]- 282.96112 157.2
[M+NH4]+ 302.00222 170.8
[M+K]+ 322.93156 151.6
[M+H-H2O]+ 266.96566 152.1
[M+HCOO]- 328.96660 170.7
[M+CH3COO]- 342.98225 192.6
[M+Na-2H]- 304.94307 155.7
[M]+ 283.96785 171.4
[M]- 283.96895 171.4
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.