CID 124252553

2-(2-chloro-4-(methylsulfonyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Structural Information

Molecular Formula
C13H18BClO4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)S(=O)(=O)C)Cl
InChI
InChI=1S/C13H18BClO4S/c1-12(2)13(3,4)19-14(18-12)10-7-6-9(8-11(10)15)20(5,16)17/h6-8H,1-5H3
InChIKey
ZYPSSEQCYMAJSN-UHFFFAOYSA-N
Compound name
2-(2-chloro-4-methylsulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

316.07074 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07802 160.4
[M+Na]+ 339.05996 171.8
[M-H]- 315.06346 169.8
[M+NH4]+ 334.10456 180.4
[M+K]+ 355.03390 170.5
[M+H-H2O]+ 299.06800 158.4
[M+HCOO]- 361.06894 171.3
[M+CH3COO]- 375.08459 200.8
[M+Na-2H]- 337.04541 165.1
[M]+ 316.07019 169.2
[M]- 316.07129 169.2
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