CID 369853

Nsc642050

Structural Information

Molecular Formula
C20H16ClNO6
SMILES
CC1(CC(=O)C(C(=O)C1)C(=O)C(=O)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl)C
InChI
InChI=1S/C20H16ClNO6/c1-20(2)7-11(23)13(12(24)8-20)18(27)19(28)22-15-14(21)16(25)9-5-3-4-6-10(9)17(15)26/h3-6,13H,7-8H2,1-2H3,(H,22,28)
InChIKey
YEOQJIQIIMGULX-UHFFFAOYSA-N
Compound name
N-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-(4,4-dimethyl-2,6-dioxocyclohexyl)-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.06662 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07390 183.3
[M+Na]+ 424.05584 192.3
[M-H]- 400.05934 191.1
[M+NH4]+ 419.10044 198.0
[M+K]+ 440.02978 188.0
[M+H-H2O]+ 384.06388 177.6
[M+HCOO]- 446.06482 196.4
[M+CH3COO]- 460.08047 225.8
[M+Na-2H]- 422.04129 183.0
[M]+ 401.06607 185.8
[M]- 401.06717 185.8
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

No patent data available for this compound.