CID 781749

N-(carbamothioylamino)-4-methoxybenzamide

Structural Information

Molecular Formula

C₉H₁₁N₃O₂S

SMILES

COC1=CC=C(C=C1)C(=O)NNC(=S)N

InChI

InChI=1S/C9H11N3O2S/c1-14-7-4-2-6(3-5-7)8(13)11-12-9(10)15/h2-5H,1H3,(H,11,13)(H3,10,12,15)

InChIKey

FMRFJSXJWQANHE-UHFFFAOYSA-N

Compound name

[(4-methoxybenzoyl)amino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 225.0572 Da
Monoisotopic Mass: 0.1
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]+	226.064476	147.9
[M+Na]+	248.046418	153.6
[M-H]-	224.049924	151.1
[M+NH4]+	243.091023	165.2
[M+K]+	264.020358	150.7
[M+H-H2O]+	208.054460	140.8
[M+HCOO]-	270.055401	168.0
[M+CH3COO]-	284.071051	192.8
[M+Na-2H]-	246.031866	150.1
[M]+	225.05665142	146.8
[M]-	225.05774858	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe