CID 11458362

3-bromo-4-(methylsulfanyl)pyridine

Structural Information

Molecular Formula

SMILES

CSC1=C(C=NC=C1)Br

InChI

InChI=1S/C6H6BrNS/c1-9-6-2-3-8-4-5(6)7/h2-4H,1H3

InChIKey

MPCMMFVVWYYGRG-UHFFFAOYSA-N

Compound name

3-bromo-4-methylsulfanylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 202.94043 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]+	203.94771	122.0
[M+Na]+	225.92965	135.7
[M-H]-	201.93315	128.1
[M+NH4]+	220.97425	144.7
[M+K]+	241.90359	124.5
[M+H-H2O]+	185.93769	122.9
[M+HCOO]-	247.93863	139.3
[M+CH3COO]-	261.95428	180.7
[M+Na-2H]-	223.91510	129.9
[M]+	202.93988	142.7
[M]-	202.94098	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe