CID 106077

67906-32-5

Structural Information

Molecular Formula
C21H18N2O4
SMILES
CC1=CC=C(C=C1)NC2=CC(=C(C=C2C(=O)O)NC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C21H18N2O4/c1-13-7-9-15(10-8-13)23-19-12-16(20(24)25)18(11-17(19)21(26)27)22-14-5-3-2-4-6-14/h2-12,22-23H,1H3,(H,24,25)(H,26,27)
InChIKey
SVKUUKYLRANQTP-UHFFFAOYSA-N
Compound name
2-anilino-5-(4-methylanilino)terephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

362.12665 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13393 187.0
[M+Na]+ 385.11587 199.6
[M+NH4]+ 380.16047 192.7
[M+K]+ 401.08981 193.5
[M-H]- 361.11937 192.5
[M+Na-2H]- 383.10132 195.4
[M]+ 362.12610 190.1
[M]- 362.12720 190.1
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