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: 131
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]+	197.03793	140.3
[M+Na]+	219.01987	149.1
[M+NH4]+	214.06447	147.4
[M+K]+	234.99381	143.4
[M-H]-	195.02337	141.7
[M+Na-2H]-	217.00532	144.7
[M]+	196.03010	142.0
[M]-	196.03120	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe