CID 9574608

Chembl88643

Structural Information

Molecular Formula

C₈H₁₀N₂O₂S₂

SMILES

CO/N=C/C1=CC=C(SS1)/C=N/OC

InChI

InChI=1S/C8H10N2O2S2/c1-11-9-5-7-3-4-8(14-13-7)6-10-12-2/h3-6H,1-2H3/b9-5+,10-6+

InChIKey

BYHHUHYNDNXHJO-NXZHAISVSA-N

Compound name

(E)-N-methoxy-1-[6-[(E)-methoxyiminomethyl]dithiin-3-yl]methanimine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 230.01837 Da
Monoisotopic Mass: 2.0
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]+	231.02565	145.4
[M+Na]+	253.00759	152.7
[M-H]-	229.01109	151.2
[M+NH4]+	248.05219	164.7
[M+K]+	268.98153	149.6
[M+H-H2O]+	213.01563	138.1
[M+HCOO]-	275.01657	163.1
[M+CH3COO]-	289.03222	194.2
[M+Na-2H]-	250.99304	148.8
[M]+	230.01782	150.0
[M]-	230.01892	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe