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

3
Patents

267.9735 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.980776 148.7
[M+Na]+ 290.962718 159.5
[M-H]- 266.966224 154.9
[M+NH4]+ 286.007323 168.7
[M+K]+ 306.936658 148.8
[M+H-H2O]+ 250.970760 148.5
[M+HCOO]- 312.971701 169.3
[M+CH3COO]- 326.987351 192.2
[M+Na-2H]- 288.948166 153.8
[M]+ 267.97295142 168.9
[M]- 267.97404858 168.9
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