CID 46738927

352530-25-7

Structural Information

Molecular Formula
C6H7BO3S
SMILES
B(C1=CC(=C(S1)C=O)C)(O)O
InChI
InChI=1S/C6H7BO3S/c1-4-2-6(7(9)10)11-5(4)3-8/h2-3,9-10H,1H3
InChIKey
QEIXJCOHLUKRPO-UHFFFAOYSA-N
Compound name
(5-formyl-4-methylthiophen-2-yl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

170.02089 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.02817 132.0
[M+Na]+ 193.01011 141.2
[M-H]- 169.01361 133.9
[M+NH4]+ 188.05471 153.7
[M+K]+ 208.98405 138.7
[M+H-H2O]+ 153.01815 127.7
[M+HCOO]- 215.01909 149.4
[M+CH3COO]- 229.03474 171.7
[M+Na-2H]- 190.99556 132.4
[M]+ 170.02034 134.1
[M]- 170.02144 134.1
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