CID 882379

5461-34-7

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂S

SMILES

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

InChI

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

InChIKey

IXIXXUYUTQTFIS-UHFFFAOYSA-N

Compound name

N-[(4-hydroxyphenyl)carbamothioyl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 272.06195 Da
Monoisotopic Mass: 3.6
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	159.9
[M+Na]+	295.05117	165.5
[M-H]-	271.05467	165.2
[M+NH4]+	290.09577	175.0
[M+K]+	311.02511	160.4
[M+H-H2O]+	255.05921	152.4
[M+HCOO]-	317.06015	178.4
[M+CH3COO]-	331.07580	196.6
[M+Na-2H]-	293.03662	162.8
[M]+	272.06140	158.3
[M]-	272.06250	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe