CID 3006759

Ethyl 3-chloro-4-(2-naphthyl)-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C16H13ClO4
SMILES
CCOC(=O)C(=O)C(C(=O)C1=CC2=CC=CC=C2C=C1)Cl
InChI
InChI=1S/C16H13ClO4/c1-2-21-16(20)15(19)13(17)14(18)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3
InChIKey
FRVIEKWRMOKRJT-UHFFFAOYSA-N
Compound name
ethyl 3-chloro-4-naphthalen-2-yl-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.05023 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.05751 164.1
[M+Na]+ 327.03945 171.2
[M-H]- 303.04295 168.3
[M+NH4]+ 322.08405 180.5
[M+K]+ 343.01339 167.5
[M+H-H2O]+ 287.04749 158.3
[M+HCOO]- 349.04843 179.2
[M+CH3COO]- 363.06408 203.2
[M+Na-2H]- 325.02490 166.2
[M]+ 304.04968 169.1
[M]- 304.05078 169.1
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.