CID 2787703

O-tolylthiourea

Structural Information

Molecular Formula

C₈H₁₀N₂S

SMILES

CC1=CC=CC=C1NC(=S)N

InChI

InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

InChIKey

ACLZYRNSDLQOIA-UHFFFAOYSA-N

Compound name

(2-methylphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 2132
Patents: 166.05647 Da
Monoisotopic Mass: 0.9
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]+	167.063746	133.2
[M+Na]+	189.045688	140.5
[M-H]-	165.049194	136.7
[M+NH4]+	184.090293	153.6
[M+K]+	205.019628	137.0
[M+H-H2O]+	149.053730	127.2
[M+HCOO]-	211.054671	153.1
[M+CH3COO]-	225.070321	181.6
[M+Na-2H]-	187.031136	136.4
[M]+	166.05592142	131.3
[M]-	166.05701858	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe