CID 2756768

4-n-boc-amino-3-methoxy-phenylboronic acid

Structural Information

Molecular Formula
C12H18BNO5
SMILES
B(C1=CC(=C(C=C1)NC(=O)OC(C)(C)C)OC)(O)O
InChI
InChI=1S/C12H18BNO5/c1-12(2,3)19-11(15)14-9-6-5-8(13(16)17)7-10(9)18-4/h5-7,16-17H,1-4H3,(H,14,15)
InChIKey
PAWJDEHKEKNFAN-UHFFFAOYSA-N
Compound name
[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

267.1278 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13508 158.9
[M+Na]+ 290.11702 164.8
[M-H]- 266.12052 160.1
[M+NH4]+ 285.16162 174.1
[M+K]+ 306.09096 164.1
[M+H-H2O]+ 250.12506 153.1
[M+HCOO]- 312.12600 178.0
[M+CH3COO]- 326.14165 194.8
[M+Na-2H]- 288.10247 161.8
[M]+ 267.12725 161.0
[M]- 267.12835 161.0
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