CID 11821770

Methyl (2e)-2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate

Structural Information

Molecular Formula
C12H10Cl2O3
SMILES
CC(=O)/C(=C\C1=C(C(=CC=C1)Cl)Cl)/C(=O)OC
InChI
InChI=1S/C12H10Cl2O3/c1-7(15)9(12(16)17-2)6-8-4-3-5-10(13)11(8)14/h3-6H,1-2H3/b9-6+
InChIKey
QQXPSPWWWCQBFM-RMKNXTFCSA-N
Compound name
methyl (2E)-2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

272.0007 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.00798 151.9
[M+Na]+ 294.98992 161.3
[M-H]- 270.99342 155.4
[M+NH4]+ 290.03452 169.9
[M+K]+ 310.96386 156.4
[M+H-H2O]+ 254.99796 148.2
[M+HCOO]- 316.99890 164.5
[M+CH3COO]- 331.01455 195.7
[M+Na-2H]- 292.97537 152.8
[M]+ 272.00015 157.2
[M]- 272.00125 157.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe