CID 2318828

328037-32-7

Structural Information

Molecular Formula

C₇H₃F₃N₂S

SMILES

C1=C(C(=C(C2=C1SC(=N2)N)F)F)F

InChI

InChI=1S/C7H3F3N2S/c8-2-1-3-6(5(10)4(2)9)12-7(11)13-3/h1H,(H2,11,12)

InChIKey

FKOMJCFVDCQUNY-UHFFFAOYSA-N

Compound name

4,5,6-trifluoro-1,3-benzothiazol-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 20
Patents: 203.9969 Da
Monoisotopic Mass: 2.3
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]+	205.00418	130.6
[M+Na]+	226.98612	144.8
[M-H]-	202.98962	131.5
[M+NH4]+	222.03072	152.4
[M+K]+	242.96006	139.8
[M+H-H2O]+	186.99416	122.9
[M+HCOO]-	248.99510	148.7
[M+CH3COO]-	263.01075	145.1
[M+Na-2H]-	224.97157	133.4
[M]+	203.99635	130.5
[M]-	203.99745	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe