CID 351565

2,5-bis(2-methoxyanilino)-3,6-dichloro-1,4-benzoquinone

Structural Information

Molecular Formula
C20H16Cl2N2O4
SMILES
COC1=CC=CC=C1NC2=C(C(=O)C(=C(C2=O)Cl)NC3=CC=CC=C3OC)Cl
InChI
InChI=1S/C20H16Cl2N2O4/c1-27-13-9-5-3-7-11(13)23-17-15(21)20(26)18(16(22)19(17)25)24-12-8-4-6-10-14(12)28-2/h3-10,23-24H,1-2H3
InChIKey
FMMAUQCYFYYBOR-UHFFFAOYSA-N
Compound name
2,5-dichloro-3,6-bis(2-methoxyanilino)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

34
Patents

418.0487 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.05598 194.9
[M+Na]+ 441.03792 204.9
[M-H]- 417.04142 204.8
[M+NH4]+ 436.08252 206.4
[M+K]+ 457.01186 198.6
[M+H-H2O]+ 401.04596 186.8
[M+HCOO]- 463.04690 210.5
[M+CH3COO]- 477.06255 229.2
[M+Na-2H]- 439.02337 195.9
[M]+ 418.04815 201.7
[M]- 418.04925 201.7
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