CID 67321448

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-indole-3-carbonitrile

Structural Information

Molecular Formula
C15H17BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)NC=C3C#N
InChI
InChI=1S/C15H17BN2O2/c1-14(2)15(3,4)20-16(19-14)11-5-6-13-12(7-11)10(8-17)9-18-13/h5-7,9,18H,1-4H3
InChIKey
NOGHSUVKCQTOIF-UHFFFAOYSA-N
Compound name
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

268.1383 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.14558 156.9
[M+Na]+ 291.12752 171.3
[M-H]- 267.13102 162.8
[M+NH4]+ 286.17212 175.9
[M+K]+ 307.10146 165.0
[M+H-H2O]+ 251.13556 145.0
[M+HCOO]- 313.13650 173.2
[M+CH3COO]- 327.15215 169.1
[M+Na-2H]- 289.11297 161.2
[M]+ 268.13775 155.3
[M]- 268.13885 155.3
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