CID 4604028

1-benzyl-3-furfuryl-2-thiourea

Structural Information

Molecular Formula

C₁₃H₁₄N₂OS

SMILES

C1=CC=C(C=C1)CNC(=S)NCC2=CC=CO2

InChI

InChI=1S/C13H14N2OS/c17-13(15-10-12-7-4-8-16-12)14-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,14,15,17)

InChIKey

VFLJMXAJZZTHFU-UHFFFAOYSA-N

Compound name

1-benzyl-3-(furan-2-ylmethyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 246.08269 Da
Monoisotopic Mass: 2.1
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]+	247.089966	155.5
[M+Na]+	269.071908	161.6
[M-H]-	245.075414	162.8
[M+NH4]+	264.116513	173.0
[M+K]+	285.045848	158.4
[M+H-H2O]+	229.079950	148.3
[M+HCOO]-	291.080891	176.5
[M+CH3COO]-	305.096541	193.2
[M+Na-2H]-	267.057356	159.1
[M]+	246.08214142	156.4
[M]-	246.08323858	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe