CID 44119337

3-amino-5-carboxybenzeneboronic acid, n-boc protected

Structural Information

Molecular Formula
C12H16BNO6
SMILES
B(C1=CC(=CC(=C1)NC(=O)OC(C)(C)C)C(=O)O)(O)O
InChI
InChI=1S/C12H16BNO6/c1-12(2,3)20-11(17)14-9-5-7(10(15)16)4-8(6-9)13(18)19/h4-6,18-19H,1-3H3,(H,14,17)(H,15,16)
InChIKey
DDZVPNHBJRCXEI-UHFFFAOYSA-N
Compound name
3-borono-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

281.10706 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11434 160.1
[M+Na]+ 304.09628 165.3
[M-H]- 280.09978 159.9
[M+NH4]+ 299.14088 173.6
[M+K]+ 320.07022 164.6
[M+H-H2O]+ 264.10432 154.4
[M+HCOO]- 326.10526 177.0
[M+CH3COO]- 340.12091 195.1
[M+Na-2H]- 302.08173 161.4
[M]+ 281.10651 160.4
[M]- 281.10761 160.4
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