CID 14621849

14305-25-0

Structural Information

Molecular Formula

C₄H₃BrN₂S

SMILES

C1=C(C=NC(=S)N1)Br

InChI

InChI=1S/C4H3BrN2S/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)

InChIKey

WHXPLARVWVJQDE-UHFFFAOYSA-N

Compound name

5-bromo-1H-pyrimidine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 189.92003 Da
Monoisotopic Mass: 0.8
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]+	190.92731	116.2
[M+Na]+	212.90925	130.5
[M-H]-	188.91275	119.8
[M+NH4]+	207.95385	137.4
[M+K]+	228.88319	118.0
[M+H-H2O]+	172.91729	117.1
[M+HCOO]-	234.91823	131.6
[M+CH3COO]-	248.93388	132.3
[M+Na-2H]-	210.89470	124.6
[M]+	189.91948	134.3
[M]-	189.92058	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe