CID 2252651

1204-97-3

Structural Information

Molecular Formula

C₁₁H₁₄N₂S

SMILES

CC1=CC=CC=C1NC(=S)NCC=C

InChI

InChI=1S/C11H14N2S/c1-3-8-12-11(14)13-10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3,(H2,12,13,14)

InChIKey

BTAFYYYDRHFFDV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 206.08777 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]+	207.095046	145.4
[M+Na]+	229.076988	151.8
[M-H]-	205.080494	149.0
[M+NH4]+	224.121593	164.5
[M+K]+	245.050928	147.3
[M+H-H2O]+	189.085030	138.9
[M+HCOO]-	251.085971	165.2
[M+CH3COO]-	265.101621	189.8
[M+Na-2H]-	227.062436	148.2
[M]+	206.08722142	144.8
[M]-	206.08831858	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe