CID 2794641

5-methylbenzo[b]thiophene-2-boronic acid

Structural Information

Molecular Formula
C9H9BO2S
SMILES
B(C1=CC2=C(S1)C=CC(=C2)C)(O)O
InChI
InChI=1S/C9H9BO2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5,11-12H,1H3
InChIKey
DHNHZPQPQAINDI-UHFFFAOYSA-N
Compound name
(5-methyl-1-benzothiophen-2-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

72
Patents

192.04163 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04891 136.3
[M+Na]+ 215.03085 146.8
[M-H]- 191.03435 139.5
[M+NH4]+ 210.07545 158.6
[M+K]+ 231.00479 142.9
[M+H-H2O]+ 175.03889 132.2
[M+HCOO]- 237.03983 154.0
[M+CH3COO]- 251.05548 176.7
[M+Na-2H]- 213.01630 139.5
[M]+ 192.04108 139.5
[M]- 192.04218 139.5
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