CID 53217197

1-boc-5-cyanoindole-3-boronic acid, pinacol ester

Structural Information

Molecular Formula
C20H25BN2O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=C(C=C3)C#N)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H25BN2O4/c1-18(2,3)25-17(24)23-12-15(14-10-13(11-22)8-9-16(14)23)21-26-19(4,5)20(6,7)27-21/h8-10,12H,1-7H3
InChIKey
QNZAWXNUNJJATF-UHFFFAOYSA-N
Compound name
tert-butyl 5-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

368.19073 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19801 183.8
[M+Na]+ 391.17995 197.0
[M-H]- 367.18345 190.8
[M+NH4]+ 386.22455 199.9
[M+K]+ 407.15389 192.8
[M+H-H2O]+ 351.18799 172.5
[M+HCOO]- 413.18893 198.0
[M+CH3COO]- 427.20458 224.8
[M+Na-2H]- 389.16540 186.1
[M]+ 368.19018 186.3
[M]- 368.19128 186.3
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