CID 12230360

Schembl16745451

Structural Information

Molecular Formula
C20H12N2O4
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)N)C3=C(C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C20H12N2O4/c21-15-13(17(23)9-5-1-3-7-11(9)19(15)25)14-16(22)20(26)12-8-4-2-6-10(12)18(14)24/h1-8H,21-22H2
InChIKey
WRNHWLYESUZNIG-UHFFFAOYSA-N
Compound name
2-amino-3-(3-amino-1,4-dioxonaphthalen-2-yl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

344.0797 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08698 177.8
[M+Na]+ 367.06892 188.4
[M-H]- 343.07242 186.4
[M+NH4]+ 362.11352 192.3
[M+K]+ 383.04286 182.6
[M+H-H2O]+ 327.07696 169.2
[M+HCOO]- 389.07790 198.5
[M+CH3COO]- 403.09355 189.1
[M+Na-2H]- 365.05437 180.4
[M]+ 344.07915 176.4
[M]- 344.08025 176.4
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