CID 363177

Nsc627781

Structural Information

Molecular Formula

C₁₄H₁₄O₄S₂

SMILES

COC1=CC=C(C=C1)SS(=O)(=O)C2=CC=C(C=C2)OC

InChI

InChI=1S/C14H14O4S2/c1-17-11-3-7-13(8-4-11)19-20(15,16)14-9-5-12(18-2)6-10-14/h3-10H,1-2H3

InChIKey

UVFDAEOUCRNSKO-UHFFFAOYSA-N

Compound name

1-methoxy-4-(4-methoxyphenyl)sulfonylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 310.03336 Da
Monoisotopic Mass: 3.1
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]+	311.04064	167.3
[M+Na]+	333.02258	176.1
[M-H]-	309.02608	174.1
[M+NH4]+	328.06718	182.6
[M+K]+	348.99652	171.1
[M+H-H2O]+	293.03062	160.1
[M+HCOO]-	355.03156	180.7
[M+CH3COO]-	369.04721	199.6
[M+Na-2H]-	331.00803	170.1
[M]+	310.03281	173.7
[M]-	310.03391	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe