CID 46739740

1218790-43-2

Structural Information

Molecular Formula
C17H22BNO4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CN2S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C17H22BNO4S/c1-13-8-10-14(11-9-13)24(20,21)19-12-6-7-15(19)18-22-16(2,3)17(4,5)23-18/h6-12H,1-5H3
InChIKey
SBOBTZKFRFZIPG-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.13626 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14354 173.4
[M+Na]+ 370.12548 184.3
[M-H]- 346.12898 184.8
[M+NH4]+ 365.17008 191.6
[M+K]+ 386.09942 183.7
[M+H-H2O]+ 330.13352 169.7
[M+HCOO]- 392.13446 188.9
[M+CH3COO]- 406.15011 207.6
[M+Na-2H]- 368.11093 175.8
[M]+ 347.13571 180.8
[M]- 347.13681 180.8
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

No patent data available for this compound.