CID 54758864

3-(n-boc-n-methylamino)phenylboronic acid

Structural Information

Molecular Formula
C12H18BNO4
SMILES
B(C1=CC(=CC=C1)N(C)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C12H18BNO4/c1-12(2,3)18-11(15)14(4)10-7-5-6-9(8-10)13(16)17/h5-8,16-17H,1-4H3
InChIKey
QFRSVPDEEDBLOS-UHFFFAOYSA-N
Compound name
[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

251.13289 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14017 155.9
[M+Na]+ 274.12211 161.2
[M-H]- 250.12561 158.3
[M+NH4]+ 269.16671 172.2
[M+K]+ 290.09605 161.3
[M+H-H2O]+ 234.13015 150.0
[M+HCOO]- 296.13109 175.4
[M+CH3COO]- 310.14674 194.7
[M+Na-2H]- 272.10756 158.6
[M]+ 251.13234 157.5
[M]- 251.13344 157.5
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