CID 5014714

2,4,6-tris(4-carboxyphenyl)-1,3,5-triazine

Structural Information

Molecular Formula
C24H15N3O6
SMILES
C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C24H15N3O6/c28-22(29)16-7-1-13(2-8-16)19-25-20(14-3-9-17(10-4-14)23(30)31)27-21(26-19)15-5-11-18(12-6-15)24(32)33/h1-12H,(H,28,29)(H,30,31)(H,32,33)
InChIKey
MSFXUHUYNSYIDR-UHFFFAOYSA-N
Compound name
4-[4,6-bis(4-carboxyphenyl)-1,3,5-triazin-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

406
Patents

441.0961 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.10338 201.4
[M+Na]+ 464.08532 207.4
[M-H]- 440.08882 207.0
[M+NH4]+ 459.12992 202.7
[M+K]+ 480.05926 201.8
[M+H-H2O]+ 424.09336 189.0
[M+HCOO]- 486.09430 214.4
[M+CH3COO]- 500.10995 225.3
[M+Na-2H]- 462.07077 201.7
[M]+ 441.09555 200.7
[M]- 441.09665 200.7
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