CID 135490907

1440-00-2

Structural Information

Molecular Formula
C22H17N3O5
SMILES
COC1=CC=C(C=C1)C2=NC(=NC(=N2)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4)O)O
InChI
InChI=1S/C22H17N3O5/c1-30-15-6-2-12(3-7-15)20-23-21(16-8-4-13(26)10-18(16)28)25-22(24-20)17-9-5-14(27)11-19(17)29/h2-11,26-29H,1H3
InChIKey
JLUNJUVGBLZKPE-UHFFFAOYSA-N
Compound name
4-[4-(2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

181
Patents

403.11682 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.12410 197.7
[M+Na]+ 426.10604 206.6
[M-H]- 402.10954 202.9
[M+NH4]+ 421.15064 201.2
[M+K]+ 442.07998 199.6
[M+H-H2O]+ 386.11408 185.7
[M+HCOO]- 448.11502 212.1
[M+CH3COO]- 462.13067 205.5
[M+Na-2H]- 424.09149 199.7
[M]+ 403.11627 198.0
[M]- 403.11737 198.0
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