CID 23643679

608128-34-3

Structural Information

Molecular Formula
C11H9BrO3
SMILES
COC(=O)C(=O)/C=C/C1=CC=C(C=C1)Br
InChI
InChI=1S/C11H9BrO3/c1-15-11(14)10(13)7-4-8-2-5-9(12)6-3-8/h2-7H,1H3/b7-4+
InChIKey
OEKODHJXUIKZME-QPJJXVBHSA-N
Compound name
methyl (E)-4-(4-bromophenyl)-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
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 148.7
[M+Na]+ 290.96272 159.5
[M-H]- 266.96622 154.9
[M+NH4]+ 286.00732 168.7
[M+K]+ 306.93666 148.8
[M+H-H2O]+ 250.97076 148.5
[M+HCOO]- 312.97170 169.3
[M+CH3COO]- 326.98735 192.2
[M+Na-2H]- 288.94817 153.8
[M]+ 267.97295 168.9
[M]- 267.97405 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