CID 1549745

1-allyl-3-phenyl-2-thiourea

Structural Information

Molecular Formula

C₁₀H₁₂N₂S

SMILES

C=CCNC(=S)NC1=CC=CC=C1

InChI

InChI=1S/C10H12N2S/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,11,12,13)

InChIKey

RJTICPGQFMYYEG-UHFFFAOYSA-N

Compound name

1-phenyl-3-prop-2-enylthiourea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 52
Patents: 192.07211 Da
Monoisotopic Mass: 2.2
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]+	193.07939	141.2
[M+Na]+	215.06133	147.1
[M-H]-	191.06483	144.6
[M+NH4]+	210.10593	160.5
[M+K]+	231.03527	142.8
[M+H-H2O]+	175.06937	134.6
[M+HCOO]-	237.07031	161.3
[M+CH3COO]-	251.08596	185.6
[M+Na-2H]-	213.04678	145.1
[M]+	192.07156	139.8
[M]-	192.07266	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe