CID 1704448

55883-90-4

Structural Information

Molecular Formula

C₉H₁₁N₃OS

SMILES

CSC(=C(C#N)C#N)N1CCOCC1

InChI

InChI=1S/C9H11N3OS/c1-14-9(8(6-10)7-11)12-2-4-13-5-3-12/h2-5H2,1H3

InChIKey

ROSNJPXJYAQFCN-UHFFFAOYSA-N

Compound name

2-[methylsulfanyl(morpholin-4-yl)methylidene]propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 16
Patents: 209.06229 Da
Monoisotopic Mass: 0.6
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]+	210.069566	155.0
[M+Na]+	232.051508	162.8
[M-H]-	208.055014	158.0
[M+NH4]+	227.096113	165.9
[M+K]+	248.025448	161.4
[M+H-H2O]+	192.059550	139.3
[M+HCOO]-	254.060491	159.6
[M+CH3COO]-	268.076141	215.5
[M+Na-2H]-	230.036956	154.7
[M]+	209.06174142	146.0
[M]-	209.06283858	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe