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]+ 225.03130 144.0
[M+Na]+ 247.01324 152.8
[M-H]- 223.01674 147.8
[M+NH4]+ 242.05784 163.2
[M+K]+ 262.98718 149.1
[M+H-H2O]+ 207.02128 139.2
[M+HCOO]- 269.02222 162.8
[M+CH3COO]- 283.03787 186.1
[M+Na-2H]- 244.99869 147.7
[M]+ 224.02347 147.9
[M]- 224.02457 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.