CID 2307352

325731-49-5

Structural Information

Molecular Formula

C₈H₆F₂N₂S₂

SMILES

C1=CC2=C(C=C1SC(F)F)SC(=N2)N

InChI

InChI=1S/C8H6F2N2S2/c9-7(10)13-4-1-2-5-6(3-4)14-8(11)12-5/h1-3,7H,(H2,11,12)

InChIKey

ISUPFQHWEVPYBU-UHFFFAOYSA-N

Compound name

6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 231.99405 Da
Monoisotopic Mass: 3.5
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]+	233.00133	137.8
[M+Na]+	254.98327	149.7
[M-H]-	230.98677	138.9
[M+NH4]+	250.02787	158.2
[M+K]+	270.95721	144.1
[M+H-H2O]+	214.99131	130.9
[M+HCOO]-	276.99225	150.0
[M+CH3COO]-	291.00790	150.8
[M+Na-2H]-	252.96872	139.2
[M]+	231.99350	139.0
[M]-	231.99460	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe