CID 502622

1,3-diethyl 2-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)propanedioate

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

1
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

patents stripe