CID 44717693

3-(methylthio)-5-(trifluoromethyl)benzeneboronic acid

Structural Information

Molecular Formula
C8H8BF3O2S
SMILES
B(C1=CC(=CC(=C1)SC)C(F)(F)F)(O)O
InChI
InChI=1S/C8H8BF3O2S/c1-15-7-3-5(8(10,11)12)2-6(4-7)9(13)14/h2-4,13-14H,1H3
InChIKey
XIGZIOYWOLFBMQ-UHFFFAOYSA-N
Compound name
[3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

236.02902 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.03630 142.4
[M+Na]+ 259.01824 150.9
[M-H]- 235.02174 139.9
[M+NH4]+ 254.06284 159.7
[M+K]+ 274.99218 146.9
[M+H-H2O]+ 219.02628 135.0
[M+HCOO]- 281.02722 153.4
[M+CH3COO]- 295.04287 184.5
[M+Na-2H]- 257.00369 143.3
[M]+ 236.02847 139.7
[M]- 236.02957 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