CID 137838460

(4-(difluoromethyl)thiophen-3-yl)boronic acid

Structural Information

Molecular Formula
C5H5BF2O2S
SMILES
B(C1=CSC=C1C(F)F)(O)O
InChI
InChI=1S/C5H5BF2O2S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2,5,9-10H
InChIKey
RDSVNSIDBRMRFR-UHFFFAOYSA-N
Compound name
[4-(difluoromethyl)thiophen-3-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

178.00714 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.01442 129.7
[M+Na]+ 200.99636 138.0
[M-H]- 176.99986 128.7
[M+NH4]+ 196.04096 150.8
[M+K]+ 216.97030 135.6
[M+H-H2O]+ 161.00440 123.6
[M+HCOO]- 223.00534 144.0
[M+CH3COO]- 237.02099 172.7
[M+Na-2H]- 198.98181 129.1
[M]+ 178.00659 127.6
[M]- 178.00769 127.6
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