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 186.1
[M+Na]+ 394.08318 196.3
[M-H]- 370.08668 190.6
[M+NH4]+ 389.12778 193.8
[M+K]+ 410.05712 189.9
[M+H-H2O]+ 354.09122 176.1
[M+HCOO]- 416.09216 199.1
[M+CH3COO]- 430.10781 212.5
[M+Na-2H]- 392.06863 187.0
[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