CID 4431894

4-mercaptophenylboronic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

62
References

894
Patents

154.02599 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.03327 126.8
[M+Na]+ 177.01521 135.0
[M-H]- 153.01871 128.4
[M+NH4]+ 172.05981 147.3
[M+K]+ 192.98915 132.2
[M+H-H2O]+ 137.02325 122.1
[M+HCOO]- 199.02419 143.2
[M+CH3COO]- 213.03984 169.3
[M+Na-2H]- 175.00066 130.2
[M]+ 154.02544 127.0
[M]- 154.02654 127.0
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