CID 118270628

1588508-93-3

Structural Information

Molecular Formula

C₆H₃BrFN₃

SMILES

C1=C(C=C(C2=NNN=C21)F)Br

InChI

InChI=1S/C6H3BrFN3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11)

InChIKey

SQBQBUROKSTPFS-UHFFFAOYSA-N

Compound name

6-bromo-4-fluoro-2H-benzotriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 214.94943 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]+	215.956706	132.3
[M+Na]+	237.938648	148.0
[M-H]-	213.942154	134.4
[M+NH4]+	232.983253	153.4
[M+K]+	253.912588	135.9
[M+H-H2O]+	197.946690	131.3
[M+HCOO]-	259.947631	151.5
[M+CH3COO]-	273.963281	147.9
[M+Na-2H]-	235.924096	142.0
[M]+	214.94888142	150.4
[M]-	214.94997858	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe