CID 4193969

1-allyl-3-(3-chloro-2-methylphenyl)-2-thiourea

Structural Information

Molecular Formula

C₁₁H₁₃ClN₂S

SMILES

CC1=C(C=CC=C1Cl)NC(=S)NCC=C

InChI

InChI=1S/C11H13ClN2S/c1-3-7-13-11(15)14-10-6-4-5-9(12)8(10)2/h3-6H,1,7H2,2H3,(H2,13,14,15)

InChIKey

RAPZZSFSLBAJKC-UHFFFAOYSA-N

Compound name

1-(3-chloro-2-methylphenyl)-3-prop-2-enylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 240.0488 Da
Monoisotopic Mass: 2.9
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]+	241.056076	152.1
[M+Na]+	263.038018	160.0
[M-H]-	239.041524	155.9
[M+NH4]+	258.082623	170.9
[M+K]+	279.011958	153.7
[M+H-H2O]+	223.046060	146.8
[M+HCOO]-	285.047001	167.3
[M+CH3COO]-	299.062651	194.7
[M+Na-2H]-	261.023466	153.6
[M]+	240.04825142	153.8
[M]-	240.04934858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe