CID 3001308

Chembl1269809

Structural Information

Molecular Formula

C₁₄H₁₃N₃S

SMILES

C1=CC=C(C=C1)C(=NNC(=S)N)C2=CC=CC=C2

InChI

InChI=1S/C14H13N3S/c15-14(18)17-16-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H3,15,17,18)

InChIKey

VIDYVRMUWBNYCT-UHFFFAOYSA-N

Compound name

(benzhydrylideneamino)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 15
Patents: 255.08302 Da
Monoisotopic Mass: 3.1
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]+	256.09030	156.7
[M+Na]+	278.07224	167.8
[M+NH4]+	273.11684	165.5
[M+K]+	294.04618	158.7
[M-H]-	254.07574	163.1
[M+Na-2H]-	276.05769	166.1
[M]+	255.08247	160.4
[M]-	255.08357	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe