CID 502622

18093-48-6

Structural Information

Molecular Formula
C17H15ClO6
SMILES
CCOC(=O)C(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)OCC
InChI
InChI=1S/C17H15ClO6/c1-3-23-16(21)12(17(22)24-4-2)11-13(18)15(20)10-8-6-5-7-9(10)14(11)19/h5-8,12H,3-4H2,1-2H3
InChIKey
NVIOHKNIBIOJJW-UHFFFAOYSA-N
Compound name
diethyl 2-(3-chloro-1,4-dioxonaphthalen-2-yl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

350.05573 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06301 171.6
[M+Na]+ 373.04495 180.3
[M-H]- 349.04845 176.4
[M+NH4]+ 368.08955 186.9
[M+K]+ 389.01889 177.3
[M+H-H2O]+ 333.05299 166.2
[M+HCOO]- 395.05393 186.6
[M+CH3COO]- 409.06958 212.3
[M+Na-2H]- 371.03040 172.0
[M]+ 350.05518 179.6
[M]- 350.05628 179.6
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.