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

164
Patents

403.11682 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.124096 197.7
[M+Na]+ 426.106038 206.6
[M-H]- 402.109544 202.9
[M+NH4]+ 421.150643 201.2
[M+K]+ 442.079978 199.6
[M+H-H2O]+ 386.114080 185.7
[M+HCOO]- 448.115021 212.1
[M+CH3COO]- 462.130671 205.5
[M+Na-2H]- 424.091486 199.7
[M]+ 403.11627142 198.0
[M]- 403.11736858 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