CID 58470056

960535-41-5

Structural Information

Molecular Formula

C₇H₂BrClFNS

SMILES

C1=C(C=C2C(=C1F)N=C(S2)Cl)Br

InChI

InChI=1S/C7H2BrClFNS/c8-3-1-4(10)6-5(2-3)12-7(9)11-6/h1-2H

InChIKey

BTYMVNZOAAXVQP-UHFFFAOYSA-N

Compound name

6-bromo-2-chloro-4-fluoro-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 264.8764 Da
Monoisotopic Mass: 4.1
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]+	265.88368	133.9
[M+Na]+	287.86562	152.3
[M-H]-	263.86912	140.7
[M+NH4]+	282.91022	158.5
[M+K]+	303.83956	138.8
[M+H-H2O]+	247.87366	135.5
[M+HCOO]-	309.87460	147.6
[M+CH3COO]-	323.89025	151.3
[M+Na-2H]-	285.85107	140.4
[M]+	264.87585	157.6
[M]-	264.87695	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe