CID 209256

Synerphos

Structural Information

Molecular Formula

C₁₀H₁₃NO₃S

SMILES

CCSCCOC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C10H13NO3S/c1-2-15-8-7-14-10-5-3-9(4-6-10)11(12)13/h3-6H,2,7-8H2,1H3

InChIKey

QMZNCBRRQAZBJE-UHFFFAOYSA-N

Compound name

1-(2-ethylsulfanylethoxy)-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 227.06161 Da
Monoisotopic Mass: 3.2
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]+	228.068886	148.1
[M+Na]+	250.050828	154.5
[M-H]-	226.054334	151.8
[M+NH4]+	245.095433	166.0
[M+K]+	266.024768	147.9
[M+H-H2O]+	210.058870	146.2
[M+HCOO]-	272.059811	168.3
[M+CH3COO]-	286.075461	182.8
[M+Na-2H]-	248.036276	152.8
[M]+	227.06106142	150.6
[M]-	227.06215858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe