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

25
Patents

243.07365 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.08093 148.9
[M+Na]+ 266.06287 156.1
[M-H]- 242.06637 151.7
[M+NH4]+ 261.10747 165.9
[M+K]+ 282.03681 154.4
[M+H-H2O]+ 226.07091 143.2
[M+HCOO]- 288.07185 164.8
[M+CH3COO]- 302.08750 191.0
[M+Na-2H]- 264.04832 151.0
[M]+ 243.07310 151.9
[M]- 243.07420 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