CID 106077

Terephthalic acid, 2-anilino-5-p-toluidino-

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 184.1
[M+Na]+ 385.11587 189.3
[M-H]- 361.11937 191.5
[M+NH4]+ 380.16047 193.9
[M+K]+ 401.08981 184.5
[M+H-H2O]+ 345.12391 174.7
[M+HCOO]- 407.12485 205.4
[M+CH3COO]- 421.14050 218.2
[M+Na-2H]- 383.10132 185.9
[M]+ 362.12610 182.5
[M]- 362.12720 182.5
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