CID 2734376

4-phenoxathiinylboronic acid

Structural Information

Molecular Formula
C12H9BO3S
SMILES
B(C1=C2C(=CC=C1)SC3=CC=CC=C3O2)(O)O
InChI
InChI=1S/C12H9BO3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7,14-15H
InChIKey
IIENVBUXFRSCLM-UHFFFAOYSA-N
Compound name
phenoxathiin-4-ylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

244.03654 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04382 145.1
[M+Na]+ 267.02576 153.5
[M-H]- 243.02926 148.8
[M+NH4]+ 262.07036 162.6
[M+K]+ 282.99970 150.3
[M+H-H2O]+ 227.03380 139.7
[M+HCOO]- 289.03474 157.6
[M+CH3COO]- 303.05039 157.2
[M+Na-2H]- 265.01121 152.2
[M]+ 244.03599 146.5
[M]- 244.03709 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe