CID 46942155

1019111-62-6

Structural Information

Molecular Formula

C₅H₇BrN₂S

SMILES

CC(C)C1=NN=C(S1)Br

InChI

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

InChIKey

ONBQFBOZPYFOOQ-UHFFFAOYSA-N

Compound name

2-bromo-5-propan-2-yl-1,3,4-thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 205.95132 Da
Monoisotopic Mass: 2.6
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]+	206.95860	126.2
[M+Na]+	228.94054	140.5
[M-H]-	204.94404	131.3
[M+NH4]+	223.98514	149.3
[M+K]+	244.91448	130.2
[M+H-H2O]+	188.94858	126.7
[M+HCOO]-	250.94952	142.4
[M+CH3COO]-	264.96517	181.4
[M+Na-2H]-	226.92599	130.9
[M]+	205.95077	147.2
[M]-	205.95187	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe