CID 58933004

881998-67-0

Structural Information

Molecular Formula
C9H9BO2S
SMILES
B(C1=C(SC2=CC=CC=C12)C)(O)O
InChI
InChI=1S/C9H9BO2S/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5,11-12H,1H3
InChIKey
VFGACBSDOHKSOK-UHFFFAOYSA-N
Compound name
(2-methyl-1-benzothiophen-3-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
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