CID 2731180

72806-65-6

Structural Information

Molecular Formula

C₉H₁₁ClN₂O₂S

SMILES

COC1=CC(=C(C=C1NC(=S)N)OC)Cl

InChI

InChI=1S/C9H11ClN2O2S/c1-13-7-4-6(12-9(11)15)8(14-2)3-5(7)10/h3-4H,1-2H3,(H3,11,12,15)

InChIKey

ISYJPUXGDXZTPR-UHFFFAOYSA-N

Compound name

(4-chloro-2,5-dimethoxyphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 0
Patents: 246.02298 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]+	247.030256	150.0
[M+Na]+	269.012198	158.9
[M-H]-	245.015704	153.9
[M+NH4]+	264.056803	168.5
[M+K]+	284.986138	154.4
[M+H-H2O]+	229.020240	144.9
[M+HCOO]-	291.021181	165.5
[M+CH3COO]-	305.036831	195.0
[M+Na-2H]-	266.997646	151.1
[M]+	246.02243142	154.0
[M]-	246.02352858	154.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.