CID 5024568

6097-26-3

Structural Information

Molecular Formula

C₁₀H₉NO₂S

SMILES

COC1=CC=C(C=C1)C(=O)CSC#N

InChI

InChI=1S/C10H9NO2S/c1-13-9-4-2-8(3-5-9)10(12)6-14-7-11/h2-5H,6H2,1H3

InChIKey

OBXOJFFFVRRRAU-UHFFFAOYSA-N

Compound name

[2-(4-methoxyphenyl)-2-oxoethyl] thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 207.0354 Da
Monoisotopic Mass: 2.3
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]+	208.04268	147.1
[M+Na]+	230.02462	157.4
[M-H]-	206.02812	151.3
[M+NH4]+	225.06922	164.9
[M+K]+	245.99856	154.6
[M+H-H2O]+	190.03266	134.9
[M+HCOO]-	252.03360	162.5
[M+CH3COO]-	266.04925	196.4
[M+Na-2H]-	228.01007	149.5
[M]+	207.03485	146.1
[M]-	207.03595	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe