CID 2429552

Hi-275

Structural Information

Molecular Formula

C₁₄H₁₄BrN₃S

SMILES

C1=CC=C(C=C1)CCNC(=S)NC2=NC=C(C=C2)Br

InChI

InChI=1S/C14H14BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)

InChIKey

FKDHVFZSRUETTG-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-2-yl)-3-(2-phenylethyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 99
Patents: 335.0092 Da
Monoisotopic Mass: 3.4
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]+	336.01648	157.8
[M+Na]+	357.99842	167.3
[M-H]-	334.00192	165.3
[M+NH4]+	353.04302	173.9
[M+K]+	373.97236	153.0
[M+H-H2O]+	318.00646	155.5
[M+HCOO]-	380.00740	174.8
[M+CH3COO]-	394.02305	206.7
[M+Na-2H]-	355.98387	164.0
[M]+	335.00865	175.8
[M]-	335.00975	175.8

Literature stripe

literature stripe

Patent stripe

patents stripe