CID 6610893

3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid

Structural Information

Molecular Formula
C22H16N4O4
SMILES
C1=CC=C(C=C1)OC2=NC(=NC(=N2)NC3=CC=CC(=C3)C(=O)O)OC4=CC=CC=C4
InChI
InChI=1S/C22H16N4O4/c27-19(28)15-8-7-9-16(14-15)23-20-24-21(29-17-10-3-1-4-11-17)26-22(25-20)30-18-12-5-2-6-13-18/h1-14H,(H,27,28)(H,23,24,25,26)
InChIKey
CWIGXGFACVQKCI-UHFFFAOYSA-N
Compound name
3-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

400.11716 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12444 192.4
[M+Na]+ 423.10638 198.3
[M-H]- 399.10988 199.7
[M+NH4]+ 418.15098 196.4
[M+K]+ 439.08032 192.3
[M+H-H2O]+ 383.11442 178.8
[M+HCOO]- 445.11536 211.3
[M+CH3COO]- 459.13101 200.3
[M+Na-2H]- 421.09183 198.5
[M]+ 400.11661 192.6
[M]- 400.11771 192.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe