CID 2758483

67617-98-5

Structural Information

Molecular Formula

C₉H₁₂N₂O₂S

SMILES

COC1=CC(=C(C=C1)OC)NC(=S)N

InChI

InChI=1S/C9H12N2O2S/c1-12-6-3-4-8(13-2)7(5-6)11-9(10)14/h3-5H,1-2H3,(H3,10,11,14)

InChIKey

ZLGQKHQZDDTIFW-UHFFFAOYSA-N

Compound name

(2,5-dimethoxyphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 212.06195 Da
Monoisotopic Mass: 1.3
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]+	213.06923	144.2
[M+Na]+	235.05117	151.6
[M-H]-	211.05467	147.8
[M+NH4]+	230.09577	162.9
[M+K]+	251.02511	148.9
[M+H-H2O]+	195.05921	137.7
[M+HCOO]-	257.06015	164.2
[M+CH3COO]-	271.07580	190.0
[M+Na-2H]-	233.03662	146.4
[M]+	212.06140	145.8
[M]-	212.06250	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe