CID 44119829

5-(n,n-dimethylsulphamoyl)-2-methylbenzeneboronic acid

Structural Information

Molecular Formula
C9H14BNO4S
SMILES
B(C1=C(C=CC(=C1)S(=O)(=O)N(C)C)C)(O)O
InChI
InChI=1S/C9H14BNO4S/c1-7-4-5-8(6-9(7)10(12)13)16(14,15)11(2)3/h4-6,12-13H,1-3H3
InChIKey
ISKRAODOAGHCKV-UHFFFAOYSA-N
Compound name
[5-(dimethylsulfamoyl)-2-methylphenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

243.07365 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.080926 148.9
[M+Na]+ 266.062868 156.1
[M-H]- 242.066374 151.7
[M+NH4]+ 261.107473 165.9
[M+K]+ 282.036808 154.4
[M+H-H2O]+ 226.070910 143.2
[M+HCOO]- 288.071851 164.8
[M+CH3COO]- 302.087501 191.0
[M+Na-2H]- 264.048316 151.0
[M]+ 243.07310142 151.9
[M]- 243.07419858 151.9
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