CID 117114

Dimethyl 2,5-di-p-toluidino-1,4-cyclohexadiene-1,4-dicarboxylate

Structural Information

Molecular Formula
C24H26N2O4
SMILES
CC1=CC=C(C=C1)NC2=C(CC(=C(C2)C(=O)OC)NC3=CC=C(C=C3)C)C(=O)OC
InChI
InChI=1S/C24H26N2O4/c1-15-5-9-17(10-6-15)25-21-13-20(24(28)30-4)22(14-19(21)23(27)29-3)26-18-11-7-16(2)8-12-18/h5-12,25-26H,13-14H2,1-4H3
InChIKey
ALPXOPKPVWQJMZ-UHFFFAOYSA-N
Compound name
dimethyl 2,5-bis(4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

406.18927 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.19655 199.3
[M+Na]+ 429.17849 204.0
[M-H]- 405.18199 208.9
[M+NH4]+ 424.22309 209.0
[M+K]+ 445.15243 200.5
[M+H-H2O]+ 389.18653 188.9
[M+HCOO]- 451.18747 221.1
[M+CH3COO]- 465.20312 231.7
[M+Na-2H]- 427.16394 198.6
[M]+ 406.18872 201.1
[M]- 406.18982 201.1
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