CID 164753286

2760457-54-1

Structural Information

Molecular Formula

C₁₄H₁₅BF₃NO₂S

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)SC(=N3)C(F)(F)F

InChI

InChI=1S/C14H15BF3NO2S/c1-12(2)13(3,4)21-15(20-12)8-5-6-10-9(7-8)19-11(22-10)14(16,17)18/h5-7H,1-4H3

InChIKey

CDBIIHVLLHZYOZ-UHFFFAOYSA-N

Compound name

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 329.08685 Da
Monoisotopic Mass: None
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]+	330.094126	164.1
[M+Na]+	352.076068	177.6
[M-H]-	328.079574	169.7
[M+NH4]+	347.120673	184.6
[M+K]+	368.050008	175.8
[M+H-H2O]+	312.084110	158.5
[M+HCOO]-	374.085051	176.5
[M+CH3COO]-	388.100701	177.4
[M+Na-2H]-	350.061516	167.2
[M]+	329.08630142	168.6
[M]-	329.08739858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe