CID 3000870

Trovirdine hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₃BrN₄S

SMILES

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

InChI

InChI=1S/C13H13BrN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19)

InChIKey

HOCFDYZWQYGULA-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-2-yl)-3-(2-pyridin-2-ylethyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 40
References: 1149
Patents: 336.00443 Da
Monoisotopic Mass: 2.4
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]+	337.01171	155.5
[M+Na]+	358.99365	165.5
[M-H]-	334.99715	161.9
[M+NH4]+	354.03825	170.4
[M+K]+	374.96759	151.2
[M+H-H2O]+	319.00169	152.9
[M+HCOO]-	381.00263	171.7
[M+CH3COO]-	395.01828	168.1
[M+Na-2H]-	356.97910	162.6
[M]+	336.00388	173.7
[M]-	336.00498	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe