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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	296.052196	160.6
[M+Na]+	318.034138	171.5
[M-H]-	294.037644	162.7
[M+NH4]+	313.078743	172.8
[M+K]+	334.008078	164.8
[M+H-H2O]+	278.042180	152.8
[M+HCOO]-	340.043121	170.1
[M+CH3COO]-	354.058771	198.6
[M+Na-2H]-	316.019586	161.4
[M]+	295.04437142	165.7
[M]-	295.04546858	165.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe