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

literature stripe

Patent stripe

patents stripe