CID 86056613

855531-26-9

Structural Information

Molecular Formula

C₈H₉ClN₂OS

SMILES

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

InChI

InChI=1S/C8H9ClN2OS/c1-12-7-4-5(11-8(10)13)2-3-6(7)9/h2-4H,1H3,(H3,10,11,13)

InChIKey

IWYLHPIFBFTEJN-UHFFFAOYSA-N

Compound name

(4-chloro-3-methoxyphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 216.0124 Da
Monoisotopic Mass: 2.0
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]+	217.01968	142.7
[M+Na]+	239.00162	151.4
[M-H]-	215.00512	146.5
[M+NH4]+	234.04622	162.2
[M+K]+	254.97556	146.5
[M+H-H2O]+	199.00966	137.8
[M+HCOO]-	261.01060	158.3
[M+CH3COO]-	275.02625	188.6
[M+Na-2H]-	236.98707	144.9
[M]+	216.01185	144.5
[M]-	216.01295	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe