CID 10375717

169902-85-6

Structural Information

Molecular Formula

C₅H₇BrN₂S

SMILES

CN1C(=CN=C1SC)Br

InChI

InChI=1S/C5H7BrN2S/c1-8-4(6)3-7-5(8)9-2/h3H,1-2H3

InChIKey

QMOUIQRRTZBTTP-UHFFFAOYSA-N

Compound name

5-bromo-1-methyl-2-methylsulfanylimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 205.95132 Da
Monoisotopic Mass: 1.8
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]+	206.958596	125.0
[M+Na]+	228.940538	140.4
[M-H]-	204.944044	130.3
[M+NH4]+	223.985143	148.5
[M+K]+	244.914478	129.7
[M+H-H2O]+	188.948580	125.7
[M+HCOO]-	250.949521	142.2
[M+CH3COO]-	264.965171	181.6
[M+Na-2H]-	226.925986	130.1
[M]+	205.95077142	147.0
[M]-	205.95186858	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe