CID 109629

2,5-di-o-toluidinoterephthalic acid

Structural Information

Molecular Formula
C22H20N2O4
SMILES
CC1=CC=CC=C1NC2=CC(=C(C=C2C(=O)O)NC3=CC=CC=C3C)C(=O)O
InChI
InChI=1S/C22H20N2O4/c1-13-7-3-5-9-17(13)23-19-11-16(22(27)28)20(12-15(19)21(25)26)24-18-10-6-4-8-14(18)2/h3-12,23-24H,1-2H3,(H,25,26)(H,27,28)
InChIKey
XJNWPYYRBAQKNJ-UHFFFAOYSA-N
Compound name
2,5-bis(2-methylanilino)terephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

376.1423 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.14958 191.6
[M+Na]+ 399.13152 204.4
[M+NH4]+ 394.17612 197.2
[M+K]+ 415.10546 198.2
[M-H]- 375.13502 197.2
[M+Na-2H]- 397.11697 199.5
[M]+ 376.14175 194.8
[M]- 376.14285 194.8
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