CID 135507643

156137-33-6

Structural Information

Molecular Formula
C18H17N3O4S
SMILES
COC1=CC(=C(C=C1)C2=NC(=NC(=N2)SC)C3=C(C=C(C=C3)OC)O)O
InChI
InChI=1S/C18H17N3O4S/c1-24-10-4-6-12(14(22)8-10)16-19-17(21-18(20-16)26-3)13-7-5-11(25-2)9-15(13)23/h4-9,22-23H,1-3H3
InChIKey
AOFKXIRJCWKERQ-UHFFFAOYSA-N
Compound name
2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

371.09396 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.10124 187.8
[M+Na]+ 394.08318 203.8
[M+NH4]+ 389.12778 193.7
[M+K]+ 410.05712 195.2
[M-H]- 370.08668 191.7
[M+Na-2H]- 392.06863 195.9
[M]+ 371.09341 191.7
[M]- 371.09451 191.7
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