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]+ 415.097456 199.3
[M+Na]+ 437.079398 208.9
[M-H]- 413.082904 208.6
[M+NH4]+ 432.124003 211.1
[M+K]+ 453.053338 200.5
[M+H-H2O]+ 397.087440 191.2
[M+HCOO]- 459.088381 213.8
[M+CH3COO]- 473.104031 230.6
[M+Na-2H]- 435.064846 198.8
[M]+ 414.08963142 203.9
[M]- 414.09072858 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