CID 13624872

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

Structural Information

Molecular Formula
C11H9ClO3
SMILES
COC(=O)C(=O)/C=C/C1=CC(=CC=C1)Cl
InChI
InChI=1S/C11H9ClO3/c1-15-11(14)10(13)6-5-8-3-2-4-9(12)7-8/h2-7H,1H3/b6-5+
InChIKey
DEGHGCFUXGDZGK-AATRIKPKSA-N
Compound name
methyl (E)-4-(3-chlorophenyl)-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.02402 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.031296 144.0
[M+Na]+ 247.013238 152.8
[M-H]- 223.016744 147.8
[M+NH4]+ 242.057843 163.2
[M+K]+ 262.987178 149.1
[M+H-H2O]+ 207.021280 139.2
[M+HCOO]- 269.022221 162.8
[M+CH3COO]- 283.037871 186.1
[M+Na-2H]- 244.998686 147.7
[M]+ 224.02347142 147.9
[M]- 224.02456858 147.9
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

No patent data available for this compound.