CID 124704760

2080377-86-0

Structural Information

Molecular Formula
C8H12BNO2
SMILES
B(C1=C(N=CC=C1)C(C)C)(O)O
InChI
InChI=1S/C8H12BNO2/c1-6(2)8-7(9(11)12)4-3-5-10-8/h3-6,11-12H,1-2H3
InChIKey
NTIQWZOAJQCVQO-UHFFFAOYSA-N
Compound name
(2-propan-2-yl-3-pyridinyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

165.09612 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.10340 134.2
[M+Na]+ 188.08534 141.2
[M-H]- 164.08884 134.0
[M+NH4]+ 183.12994 152.3
[M+K]+ 204.05928 139.5
[M+H-H2O]+ 148.09338 128.4
[M+HCOO]- 210.09432 153.0
[M+CH3COO]- 224.10997 175.0
[M+Na-2H]- 186.07079 138.5
[M]+ 165.09557 132.8
[M]- 165.09667 132.8
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