CID 66521698

(1-(tert-butoxycarbonyl)-1h-pyrrolo[3,2-c]pyridin-3-yl)boronic acid pinacol ester

Structural Information

Molecular Formula
C18H25BN2O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=NC=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-11-13(12-10-20-9-8-14(12)21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3
InChIKey
HMMFPFCRVNJLSY-UHFFFAOYSA-N
Compound name
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

344.19073 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.19801 176.5
[M+Na]+ 367.17995 187.3
[M-H]- 343.18345 184.4
[M+NH4]+ 362.22455 194.2
[M+K]+ 383.15389 187.3
[M+H-H2O]+ 327.18799 171.7
[M+HCOO]- 389.18893 193.3
[M+CH3COO]- 403.20458 210.7
[M+Na-2H]- 365.16540 180.5
[M]+ 344.19018 184.7
[M]- 344.19128 184.7
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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