CID 22170428

439578-83-3

Structural Information

Molecular Formula

C₆H₆BrN₃S

SMILES

C1=CC(=NC(=C1)Br)NC(=S)N

InChI

InChI=1S/C6H6BrN3S/c7-4-2-1-3-5(9-4)10-6(8)11/h1-3H,(H3,8,9,10,11)

InChIKey

QAIACEDQLCMXOP-UHFFFAOYSA-N

Compound name

(6-bromopyridin-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 230.94658 Da
Monoisotopic Mass: 1.4
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]+	231.95386	129.8
[M+Na]+	253.93580	141.3
[M-H]-	229.93930	134.7
[M+NH4]+	248.98040	149.9
[M+K]+	269.90974	128.4
[M+H-H2O]+	213.94384	128.7
[M+HCOO]-	275.94478	147.0
[M+CH3COO]-	289.96043	188.3
[M+Na-2H]-	251.92125	136.1
[M]+	230.94603	146.4
[M]-	230.94713	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe