CID 109629

Einecs 268-821-9

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

25
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 189.1
[M+Na]+ 399.13152 194.6
[M-H]- 375.13502 196.6
[M+NH4]+ 394.17612 198.5
[M+K]+ 415.10546 189.8
[M+H-H2O]+ 359.13956 179.6
[M+HCOO]- 421.14050 210.0
[M+CH3COO]- 435.15615 222.5
[M+Na-2H]- 397.11697 189.5
[M]+ 376.14175 188.2
[M]- 376.14285 188.2
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