CID 165829949

En300-7544252

Structural Information

Molecular Formula
C13H18BNO6
SMILES
B(C1=CC(=CC(=C1)N(C)C(=O)OC(C)(C)C)C(=O)O)(O)O
InChI
InChI=1S/C13H18BNO6/c1-13(2,3)21-12(18)15(4)10-6-8(11(16)17)5-9(7-10)14(19)20/h5-7,19-20H,1-4H3,(H,16,17)
InChIKey
UHVMJPQLGQPXAL-UHFFFAOYSA-N
Compound name
3-borono-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1227 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.12998 163.3
[M+Na]+ 318.11192 168.3
[M-H]- 294.11542 164.5
[M+NH4]+ 313.15652 177.0
[M+K]+ 334.08586 168.8
[M+H-H2O]+ 278.11996 157.5
[M+HCOO]- 340.12090 180.5
[M+CH3COO]- 354.13655 201.3
[M+Na-2H]- 316.09737 163.6
[M]+ 295.12215 165.3
[M]- 295.12325 165.3
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.