CID 3002105

Hi-346

Structural Information

Molecular Formula

C₁₄H₁₈BrN₃S

SMILES

C1CCC(=CC1)CCNC(=S)NC2=NC=C(C=C2)Br

InChI

InChI=1S/C14H18BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,18,19)

InChIKey

DMUWBIHBABUYBI-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 6
Patents: 339.04047 Da
Monoisotopic Mass: 3.5
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]+	340.04775	160.6
[M+Na]+	362.02969	168.2
[M-H]-	338.03319	167.3
[M+NH4]+	357.07429	176.5
[M+K]+	378.00363	154.3
[M+H-H2O]+	322.03773	158.3
[M+HCOO]-	384.03867	174.9
[M+CH3COO]-	398.05432	207.3
[M+Na-2H]-	360.01514	165.0
[M]+	339.03992	176.0
[M]-	339.04102	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe