CID 2797645

Cyto1f6

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂O₂S₂

SMILES

C1=CC(=CC=C1SCCN=CC2=CC=C(S2)[N+](=O)[O-])Cl

InChI

InChI=1S/C13H11ClN2O2S2/c14-10-1-3-11(4-2-10)19-8-7-15-9-12-5-6-13(20-12)16(17)18/h1-6,9H,7-8H2

InChIKey

YNOHIMAMOPQYQV-UHFFFAOYSA-N

Compound name

N-[2-(4-chlorophenyl)sulfanylethyl]-1-(5-nitrothiophen-2-yl)methanimine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 325.99506 Da
Monoisotopic Mass: 4.5
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]+	327.002336	172.3
[M+Na]+	348.984278	179.6
[M-H]-	324.987784	180.0
[M+NH4]+	344.028883	189.0
[M+K]+	364.958218	168.9
[M+H-H2O]+	308.992320	170.3
[M+HCOO]-	370.993261	185.6
[M+CH3COO]-	385.008911	200.5
[M+Na-2H]-	346.969726	173.7
[M]+	325.99451142	175.5
[M]-	325.99560858	175.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.