CID 135479916

Dtxsid20889076

Structural Information

Molecular Formula
C12H13N3O2S2
SMILES
COC1=CC(=C(C=C1)C2=NC(=NC(=N2)SC)SC)O
InChI
InChI=1S/C12H13N3O2S2/c1-17-7-4-5-8(9(16)6-7)10-13-11(18-2)15-12(14-10)19-3/h4-6,16H,1-3H3
InChIKey
XIVXGSSKCWYLBQ-UHFFFAOYSA-N
Compound name
2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

295.04492 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.05220 160.6
[M+Na]+ 318.03414 171.5
[M-H]- 294.03764 162.7
[M+NH4]+ 313.07874 172.8
[M+K]+ 334.00808 164.8
[M+H-H2O]+ 278.04218 152.8
[M+HCOO]- 340.04312 170.1
[M+CH3COO]- 354.05877 198.6
[M+Na-2H]- 316.01959 161.4
[M]+ 295.04437 165.7
[M]- 295.04547 165.7
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