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
2
Annotation Hits

0
References

41
Patents

406.18927 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.196546 199.3
[M+Na]+ 429.178488 204.0
[M-H]- 405.181994 208.9
[M+NH4]+ 424.223093 209.0
[M+K]+ 445.152428 200.5
[M+H-H2O]+ 389.186530 188.9
[M+HCOO]- 451.187471 221.1
[M+CH3COO]- 465.203121 231.7
[M+Na-2H]- 427.163936 198.6
[M]+ 406.18872142 201.1
[M]- 406.18981858 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