CID 71306051

3622-44-4

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)N=C(S2)Br

InChI

InChI=1S/C8H6BrNS/c1-5-3-2-4-6-7(5)11-8(9)10-6/h2-4H,1H3

InChIKey

QVUMYNISVUZNTP-UHFFFAOYSA-N

Compound name

2-bromo-7-methyl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.94043 Da
Monoisotopic Mass: 3.8
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]+	227.94771	129.7
[M+Na]+	249.92965	135.0
[M+NH4]+	244.97425	136.6
[M+K]+	265.90359	134.0
[M-H]-	225.93315	131.4
[M+Na-2H]-	247.91510	134.4
[M]+	226.93988	130.3
[M]-	226.94098	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.