CID 820575

1-(3-carboxyphenyl)-2-thiourea

Structural Information

Molecular Formula

C₈H₈N₂O₂S

SMILES

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

InChI

InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-2-5(4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)

InChIKey

JRQJYVACDJEUDZ-UHFFFAOYSA-N

Compound name

3-(carbamothioylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 143
Patents: 196.03065 Da
Monoisotopic Mass: 1.3
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]+	197.037926	139.9
[M+Na]+	219.019868	146.3
[M-H]-	195.023374	141.9
[M+NH4]+	214.064473	157.9
[M+K]+	234.993808	142.8
[M+H-H2O]+	179.027910	133.7
[M+HCOO]-	241.028851	157.8
[M+CH3COO]-	255.044501	183.4
[M+Na-2H]-	217.005316	141.6
[M]+	196.03010142	137.5
[M]-	196.03119858	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe