CID 3606217

139926-25-3

Structural Information

Molecular Formula
C22H20Cl2N2O2
SMILES
CCC1=CC=C(C=C1)NC2=C(C(=O)C(=C(C2=O)Cl)NC3=CC=C(C=C3)CC)Cl
InChI
InChI=1S/C22H20Cl2N2O2/c1-3-13-5-9-15(10-6-13)25-19-17(23)22(28)20(18(24)21(19)27)26-16-11-7-14(4-2)8-12-16/h5-12,25-26H,3-4H2,1-2H3
InChIKey
GJXUNHJGLVWDHU-UHFFFAOYSA-N
Compound name
2,5-dichloro-3,6-bis(4-ethylanilino)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

414.09018 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.09746 199.1
[M+Na]+ 437.07940 215.8
[M+NH4]+ 432.12400 207.1
[M+K]+ 453.05334 205.1
[M-H]- 413.08290 206.7
[M+Na-2H]- 435.06485 208.2
[M]+ 414.08963 204.4
[M]- 414.09073 204.4
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

patents stripe