CID 9574610

Chembl89518

Structural Information

Molecular Formula

C₇H₉NO₂S₂

SMILES

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

InChI

InChI=1S/C7H9NO2S2/c1-10-8-4-6-2-3-7(5-9)12-11-6/h2-4,9H,5H2,1H3/b8-4+

InChIKey

UDTOAHSRTUVNHQ-XBXARRHUSA-N

Compound name

[6-[(E)-methoxyiminomethyl]dithiin-3-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 203.00748 Da
Monoisotopic Mass: 0.9
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]+	204.01476	137.9
[M+Na]+	225.99670	145.4
[M-H]-	202.00020	141.2
[M+NH4]+	221.04130	157.3
[M+K]+	241.97064	141.6
[M+H-H2O]+	186.00474	131.9
[M+HCOO]-	248.00568	152.0
[M+CH3COO]-	262.02133	182.8
[M+Na-2H]-	223.98215	140.5
[M]+	203.00693	140.1
[M]-	203.00803	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe