CID 45588123

2,5-dimethylthiophene-3-boronic acid

Structural Information

Molecular Formula
C6H9BO2S
SMILES
B(C1=C(SC(=C1)C)C)(O)O
InChI
InChI=1S/C6H9BO2S/c1-4-3-6(7(8)9)5(2)10-4/h3,8-9H,1-2H3
InChIKey
RFQHMNWNEOZRLK-UHFFFAOYSA-N
Compound name
(2,5-dimethylthiophen-3-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

142
Patents

156.04163 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04891 129.6
[M+Na]+ 179.03085 138.7
[M-H]- 155.03435 131.6
[M+NH4]+ 174.07545 152.1
[M+K]+ 195.00479 136.3
[M+H-H2O]+ 139.03889 125.5
[M+HCOO]- 201.03983 146.6
[M+CH3COO]- 215.05548 170.6
[M+Na-2H]- 177.01630 129.9
[M]+ 156.04108 131.0
[M]- 156.04218 131.0
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