CID 90430189

1628473-27-7

Structural Information

Molecular Formula
C14H18BNO4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)S(=O)(=O)C)C#N
InChI
InChI=1S/C14H18BNO4S/c1-13(2)14(3,4)20-15(19-13)11-6-7-12(21(5,17)18)10(8-11)9-16/h6-8H,1-5H3
InChIKey
RPPDBGQTTTWIJG-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

307.10495 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11223 167.2
[M+Na]+ 330.09417 180.4
[M-H]- 306.09767 175.6
[M+NH4]+ 325.13877 184.9
[M+K]+ 346.06811 178.1
[M+H-H2O]+ 290.10221 157.2
[M+HCOO]- 352.10315 179.5
[M+CH3COO]- 366.11880 211.4
[M+Na-2H]- 328.07962 171.3
[M]+ 307.10440 168.9
[M]- 307.10550 168.9
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