CID 5711039

6292-09-7

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂S

SMILES

COC1=CC=CC(=C1OC)/C=N/NC(=S)N

InChI

InChI=1S/C10H13N3O2S/c1-14-8-5-3-4-7(9(8)15-2)6-12-13-10(11)16/h3-6H,1-2H3,(H3,11,13,16)/b12-6+

InChIKey

AAYZMMZOBZXAFS-WUXMJOGZSA-N

Compound name

[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 239.07285 Da
Monoisotopic Mass: 1.1
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]+	240.080126	151.4
[M+Na]+	262.062068	158.2
[M-H]-	238.065574	156.0
[M+NH4]+	257.106673	169.2
[M+K]+	278.036008	155.4
[M+H-H2O]+	222.070110	143.9
[M+HCOO]-	284.071051	173.6
[M+CH3COO]-	298.086701	199.1
[M+Na-2H]-	260.047516	153.9
[M]+	239.07230142	153.6
[M]-	239.07339858	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe