CID 3863163

4-(tert-butoxycarbonylaminomethyl)phenylboronic acid

Structural Information

Molecular Formula
C12H18BNO4
SMILES
B(C1=CC=C(C=C1)CNC(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-4-6-10(7-5-9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
InChIKey
MUBGEKQUCSEECZ-UHFFFAOYSA-N
Compound name
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

787
Patents

251.13289 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14017 156.9
[M+Na]+ 274.12211 162.0
[M-H]- 250.12561 157.7
[M+NH4]+ 269.16671 172.5
[M+K]+ 290.09605 160.6
[M+H-H2O]+ 234.13015 151.0
[M+HCOO]- 296.13109 175.8
[M+CH3COO]- 310.14674 191.3
[M+Na-2H]- 272.10756 160.2
[M]+ 251.13234 157.1
[M]- 251.13344 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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