CID 978178

Mls001232222

Structural Information

Molecular Formula

C₁₁H₁₀BrN₃OS

SMILES

C1=COC(=C1)CNC(=S)NC2=NC=C(C=C2)Br

InChI

InChI=1S/C11H10BrN3OS/c12-8-3-4-10(13-6-8)15-11(17)14-7-9-2-1-5-16-9/h1-6H,7H2,(H2,13,14,15,17)

InChIKey

MOFCVMRLHZQRPA-UHFFFAOYSA-N

Compound name

1-(5-bromopyridin-2-yl)-3-(furan-2-ylmethyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 1
Patents: 310.9728 Da
Monoisotopic Mass: 2.1
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]+	311.98008	154.0
[M+Na]+	333.96202	165.1
[M-H]-	309.96552	163.0
[M+NH4]+	329.00662	171.8
[M+K]+	349.93596	153.3
[M+H-H2O]+	293.97006	152.4
[M+HCOO]-	355.97100	172.3
[M+CH3COO]-	369.98665	168.2
[M+Na-2H]-	331.94747	159.7
[M]+	310.97225	173.8
[M]-	310.97335	173.8

Literature stripe

literature stripe

Patent stripe

patents stripe