CID 834851

Bas 00527026

Structural Information

Molecular Formula

C₁₄H₁₁N₃S₂

SMILES

C1=CC=C(C=C1)NC(=S)NC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C14H11N3S2/c18-13(15-10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)19-14/h1-9H,(H2,15,16,17,18)

InChIKey

CBUSXNYHLMPPND-UHFFFAOYSA-N

Compound name

1-(1,3-benzothiazol-2-yl)-3-phenylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 285.03943 Da
Monoisotopic Mass: 3.9
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]+	286.04671	157.7
[M+Na]+	308.02865	167.6
[M-H]-	284.03215	164.5
[M+NH4]+	303.07325	175.5
[M+K]+	324.00259	160.5
[M+H-H2O]+	268.03669	151.1
[M+HCOO]-	330.03763	173.7
[M+CH3COO]-	344.05328	169.8
[M+Na-2H]-	306.01410	162.6
[M]+	285.03888	159.8
[M]-	285.03998	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe