CID 9579099

Nsc332543

Structural Information

Molecular Formula

C₁₂H₁₆N₄S₂

SMILES

C/C(=N\NC(=S)N1CCSCC1)/C2=CC=CC=N2

InChI

InChI=1S/C12H16N4S2/c1-10(11-4-2-3-5-13-11)14-15-12(17)16-6-8-18-9-7-16/h2-5H,6-9H2,1H3,(H,15,17)/b14-10+

InChIKey

JTVNHSIQFMOZOD-GXDHUFHOSA-N

Compound name

N-[(E)-1-pyridin-2-ylethylideneamino]thiomorpholine-4-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 280.08163 Da
Monoisotopic Mass: 1.7
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]+	281.08891	159.2
[M+Na]+	303.07085	163.3
[M-H]-	279.07435	162.8
[M+NH4]+	298.11545	172.6
[M+K]+	319.04479	158.1
[M+H-H2O]+	263.07889	150.5
[M+HCOO]-	325.07983	168.4
[M+CH3COO]-	339.09548	200.9
[M+Na-2H]-	301.05630	160.4
[M]+	280.08108	155.1
[M]-	280.08218	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe