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 199.3
[M+Na]+ 437.07940 208.9
[M-H]- 413.08290 208.6
[M+NH4]+ 432.12400 211.1
[M+K]+ 453.05334 200.5
[M+H-H2O]+ 397.08744 191.2
[M+HCOO]- 459.08838 213.8
[M+CH3COO]- 473.10403 230.6
[M+Na-2H]- 435.06485 198.8
[M]+ 414.08963 203.9
[M]- 414.09073 203.9
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