CID 2773302

1-(tert-butoxycarbonyl)indole-2-boronic acid (contains varying amounts of anhydride)

Structural Information

Molecular Formula
C13H16BNO4
SMILES
B(C1=CC2=CC=CC=C2N1C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C13H16BNO4/c1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18/h4-8,17-18H,1-3H3
InChIKey
SVIBPSNFXYUOFT-UHFFFAOYSA-N
Compound name
[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

742
Patents

261.11725 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.12453 158.1
[M+Na]+ 284.10647 166.7
[M-H]- 260.10997 159.6
[M+NH4]+ 279.15107 175.5
[M+K]+ 300.08041 164.3
[M+H-H2O]+ 244.11451 152.7
[M+HCOO]- 306.11545 176.3
[M+CH3COO]- 320.13110 190.3
[M+Na-2H]- 282.09192 161.9
[M]+ 261.11670 161.4
[M]- 261.11780 161.4
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

patents stripe