CID 3076403

130997-63-6

Structural Information

Molecular Formula

C₁₁H₁₁F₃N₂OS

SMILES

CCCN1C2=C(C=C(C=C2)OC(F)(F)F)SC1=N

InChI

InChI=1S/C11H11F3N2OS/c1-2-5-16-8-4-3-7(17-11(12,13)14)6-9(8)18-10(16)15/h3-4,6,15H,2,5H2,1H3

InChIKey

GJQIWTDIPOZSCM-UHFFFAOYSA-N

Compound name

3-propyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 276.0544 Da
Monoisotopic Mass: 4.0
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]+	277.06168	158.7
[M+Na]+	299.04362	167.5
[M+NH4]+	294.08822	164.4
[M+K]+	315.01756	161.8
[M-H]-	275.04712	155.9
[M+Na-2H]-	297.02907	161.6
[M]+	276.05385	159.3
[M]-	276.05495	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe