CID 3025944

Lomeguatrib

Structural Information

Molecular Formula

C₁₀H₈BrN₅OS

SMILES

C1=C(SC=C1Br)COC2=NC(=NC3=C2NC=N3)N

InChI

InChI=1S/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16)

InChIKey

JUJPKFNFCWJBCX-UHFFFAOYSA-N

Compound name

6-[(4-bromothiophen-2-yl)methoxy]-7H-purin-2-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 38
References: 286
Patents: 324.9633 Da
Monoisotopic Mass: 2.0
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]+	325.97058	160.7
[M+Na]+	347.95252	163.9
[M+NH4]+	342.99712	164.3
[M+K]+	363.92646	165.7
[M-H]-	323.95602	160.9
[M+Na-2H]-	345.93797	163.3
[M]+	324.96275	160.2
[M]-	324.96385	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe