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: 49
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]+	201.024776	139.6
[M+Na]+	223.006718	148.4
[M-H]-	199.010224	143.4
[M+NH4]+	218.051323	159.8
[M+K]+	238.980658	143.1
[M+H-H2O]+	183.014760	134.9
[M+HCOO]-	245.015701	155.0
[M+CH3COO]-	259.031351	186.6
[M+Na-2H]-	220.992166	141.6
[M]+	200.01695142	140.0
[M]-	200.01804858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe