CID 2757703

72806-61-2

Structural Information

Molecular Formula

C₈H₉ClN₂S

SMILES

CC1=C(C=C(C=C1)Cl)NC(=S)N

InChI

InChI=1S/C8H9ClN2S/c1-5-2-3-6(9)4-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)

InChIKey

VCAAMKSMNMYWFY-UHFFFAOYSA-N

Compound name

(5-chloro-2-methylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 200.0175 Da
Monoisotopic Mass: 1.9
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]+	201.02478	140.7
[M+Na]+	223.00672	152.6
[M+NH4]+	218.05132	150.0
[M+K]+	238.98066	144.0
[M-H]-	199.01022	144.3
[M+Na-2H]-	220.99217	146.9
[M]+	200.01695	144.1
[M]-	200.01805	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe