CID 701031

1223-42-3

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂S

SMILES

C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C14H12N2O2S/c17-13(18)10-6-8-12(9-7-10)16-14(19)15-11-4-2-1-3-5-11/h1-9H,(H,17,18)(H2,15,16,19)

InChIKey

YZKFAIKNFGGKER-UHFFFAOYSA-N

Compound name

4-(phenylcarbamothioylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 4
Patents: 272.06195 Da
Monoisotopic Mass: 1.7
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]+	273.06923	159.8
[M+Na]+	295.05117	170.8
[M+NH4]+	290.09577	167.4
[M+K]+	311.02511	162.9
[M-H]-	271.05467	164.1
[M+Na-2H]-	293.03662	167.7
[M]+	272.06140	162.8
[M]-	272.06250	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe