CID 6474578

Subathizone

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂S₂

SMILES

CCS(=O)(=O)C1=CC=C(C=C1)/C=N/NC(=S)N

InChI

InChI=1S/C10H13N3O2S2/c1-2-17(14,15)9-5-3-8(4-6-9)7-12-13-10(11)16/h3-7H,2H2,1H3,(H3,11,13,16)/b12-7+

InChIKey

VUSKMERTTCJJPM-KPKJPENVSA-N

Compound name

[(E)-(4-ethylsulfonylphenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 107
Patents: 271.04492 Da
Monoisotopic Mass: 0.8
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]+	272.052196	158.4
[M+Na]+	294.034138	164.7
[M-H]-	270.037644	162.0
[M+NH4]+	289.078743	174.3
[M+K]+	310.008078	159.1
[M+H-H2O]+	254.042180	150.8
[M+HCOO]-	316.043121	173.2
[M+CH3COO]-	330.058771	201.2
[M+Na-2H]-	292.019586	160.7
[M]+	271.04437142	158.7
[M]-	271.04546858	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe