CID 57695137

1155287-27-6

Structural Information

Molecular Formula

C₉H₇BrN₂O₂S

SMILES

COC(=O)C1=CC2=C(C(=C1)Br)N=C(S2)N

InChI

InChI=1S/C9H7BrN2O2S/c1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7/h2-3H,1H3,(H2,11,12)

InChIKey

IKKRGORQBKUVHQ-UHFFFAOYSA-N

Compound name

methyl 2-amino-4-bromo-1,3-benzothiazole-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 285.94116 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]+	286.94844	144.3
[M+Na]+	308.93038	147.1
[M+NH4]+	303.97498	149.1
[M+K]+	324.90432	148.1
[M-H]-	284.93388	144.6
[M+Na-2H]-	306.91583	146.7
[M]+	285.94061	143.9
[M]-	285.94171	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe