CID 44622994

Methyl (3e)-4-(3-bromophenyl)-2-oxobut-3-enoate

Structural Information

Molecular Formula
C11H9BrO3
SMILES
COC(=O)C(=O)/C=C/C1=CC(=CC=C1)Br
InChI
InChI=1S/C11H9BrO3/c1-15-11(14)10(13)6-5-8-3-2-4-9(12)7-8/h2-7H,1H3/b6-5+
InChIKey
RNIUBRSAJZCNCK-AATRIKPKSA-N
Compound name
methyl (E)-4-(3-bromophenyl)-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

267.9735 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.98078 146.8
[M+Na]+ 290.96272 149.4
[M+NH4]+ 286.00732 150.3
[M+K]+ 306.93666 150.1
[M-H]- 266.96622 146.1
[M+Na-2H]- 288.94817 149.4
[M]+ 267.97295 145.6
[M]- 267.97405 145.6
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

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