CID 2773483

4-(isopropylthio)benzeneboronic acid

Structural Information

Molecular Formula
C9H13BO2S
SMILES
B(C1=CC=C(C=C1)SC(C)C)(O)O
InChI
InChI=1S/C9H13BO2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3
InChIKey
FYJDSWBEPMIWEC-UHFFFAOYSA-N
Compound name
(4-propan-2-ylsulfanylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

196.07294 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08022 140.4
[M+Na]+ 219.06216 146.9
[M-H]- 195.06566 141.5
[M+NH4]+ 214.10676 159.1
[M+K]+ 235.03610 144.0
[M+H-H2O]+ 179.07020 135.2
[M+HCOO]- 241.07114 154.8
[M+CH3COO]- 255.08679 179.2
[M+Na-2H]- 217.04761 141.2
[M]+ 196.07239 141.1
[M]- 196.07349 141.1
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