CID 694359

1-furan-2-ylmethyl-3-(2-methyl-benzoyl)-thiourea

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂S

SMILES

CC1=CC=CC=C1C(=O)NC(=S)NCC2=CC=CO2

InChI

InChI=1S/C14H14N2O2S/c1-10-5-2-3-7-12(10)13(17)16-14(19)15-9-11-6-4-8-18-11/h2-8H,9H2,1H3,(H2,15,16,17,19)

InChIKey

ZTTJSQVQVIRUQD-UHFFFAOYSA-N

Compound name

N-(furan-2-ylmethylcarbamothioyl)-2-methylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 274.0776 Da
Monoisotopic Mass: 2.9
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]+	275.084876	164.3
[M+Na]+	297.066818	170.7
[M-H]-	273.070324	172.0
[M+NH4]+	292.111423	180.9
[M+K]+	313.040758	167.7
[M+H-H2O]+	257.074860	157.2
[M+HCOO]-	319.075801	184.3
[M+CH3COO]-	333.091451	198.8
[M+Na-2H]-	295.052266	165.7
[M]+	274.07705142	166.0
[M]-	274.07814858	166.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe