CID 11845747

Schembl500794

Structural Information

Molecular Formula

C₁₂H₁₀BFOS

SMILES

B1(C2=C(CO1)C=C(C=C2)F)C3=CSC=C3C

InChI

InChI=1S/C12H10BFOS/c1-8-6-16-7-12(8)13-11-3-2-10(14)4-9(11)5-15-13/h2-4,6-7H,5H2,1H3

InChIKey

QOTDKDXOHZXZSE-UHFFFAOYSA-N

Compound name

5-fluoro-1-(4-methylthiophen-3-yl)-3H-2,1-benzoxaborole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 232.05295 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]+	233.06023	146.4
[M+Na]+	255.04217	157.8
[M-H]-	231.04567	154.9
[M+NH4]+	250.08677	169.2
[M+K]+	271.01611	154.9
[M+H-H2O]+	215.05021	141.6
[M+HCOO]-	277.05115	165.0
[M+CH3COO]-	291.06680	161.1
[M+Na-2H]-	253.02762	147.3
[M]+	232.05240	149.3
[M]-	232.05350	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe