CID 17750064

912331-27-2

Structural Information

Molecular Formula
C9H9BO2S
SMILES
B(C1=C(C2=CC=CC=C2S1)C)(O)O
InChI
InChI=1S/C9H9BO2S/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5,11-12H,1H3
InChIKey
CSWLIEDSUBZBDL-UHFFFAOYSA-N
Compound name
(3-methyl-1-benzothiophen-2-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

192.04163 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04891 136.9
[M+Na]+ 215.03085 149.3
[M+NH4]+ 210.07545 146.4
[M+K]+ 231.00479 143.4
[M-H]- 191.03435 138.8
[M+Na-2H]- 213.01630 142.2
[M]+ 192.04108 139.7
[M]- 192.04218 139.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe