CID 2773922

3-mercaptophenylboronic acid

Structural Information

Molecular Formula
C6H7BO2S
SMILES
B(C1=CC(=CC=C1)S)(O)O
InChI
InChI=1S/C6H7BO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,8-10H
InChIKey
OBCKMTLUSKYKIW-UHFFFAOYSA-N
Compound name
(3-sulfanylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

202
Patents

154.02599 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.03327 127.8
[M+Na]+ 177.01521 139.6
[M+NH4]+ 172.05981 136.8
[M+K]+ 192.98915 132.8
[M-H]- 153.01871 129.3
[M+Na-2H]- 175.00066 133.6
[M]+ 154.02544 130.3
[M]- 154.02654 130.3
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