CID 45114004

1225053-32-6

Structural Information

Molecular Formula

C₁₅H₁₈BNO₂S

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN=C(S2)C3=CC=CC=C3

InChI

InChI=1S/C15H18BNO2S/c1-14(2)15(3,4)19-16(18-14)12-10-17-13(20-12)11-8-6-5-7-9-11/h5-10H,1-4H3

InChIKey

WQSYNFUNPLJVSS-UHFFFAOYSA-N

Compound name

2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 287.11514 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]+	288.12242	159.5
[M+Na]+	310.10436	170.4
[M-H]-	286.10786	170.8
[M+NH4]+	305.14896	180.1
[M+K]+	326.07830	169.4
[M+H-H2O]+	270.11240	155.0
[M+HCOO]-	332.11334	176.6
[M+CH3COO]-	346.12899	173.6
[M+Na-2H]-	308.08981	161.4
[M]+	287.11459	164.9
[M]-	287.11569	164.9

Literature stripe

literature stripe

Patent stripe

patents stripe