CID 4090937

104509-97-9

Structural Information

Molecular Formula

C₁₂H₁₄N₂OS

SMILES

CC(=O)C1=CC(=CC=C1)NC(=S)NCC=C

InChI

InChI=1S/C12H14N2OS/c1-3-7-13-12(16)14-11-6-4-5-10(8-11)9(2)15/h3-6,8H,1,7H2,2H3,(H2,13,14,16)

InChIKey

WRHAGJCMAVKAIL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 234.08269 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]+	235.089966	153.1
[M+Na]+	257.071908	158.8
[M-H]-	233.075414	156.5
[M+NH4]+	252.116513	170.7
[M+K]+	273.045848	154.5
[M+H-H2O]+	217.079950	146.2
[M+HCOO]-	279.080891	171.8
[M+CH3COO]-	293.096541	194.8
[M+Na-2H]-	255.057356	154.2
[M]+	234.08214142	152.9
[M]-	234.08323858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe