CID 67979439

1383985-18-9

Structural Information

Molecular Formula
C12H17BClNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)C)Cl
InChI
InChI=1S/C12H17BClNO2/c1-8-10(14)6-9(7-15-8)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3
InChIKey
MGYIWQXXNQWRQD-UHFFFAOYSA-N
Compound name
3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

253.10408 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.11136 149.4
[M+Na]+ 276.09330 160.9
[M-H]- 252.09680 157.0
[M+NH4]+ 271.13790 170.1
[M+K]+ 292.06724 159.5
[M+H-H2O]+ 236.10134 145.0
[M+HCOO]- 298.10228 164.8
[M+CH3COO]- 312.11793 193.5
[M+Na-2H]- 274.07875 154.8
[M]+ 253.10353 154.8
[M]- 253.10463 154.8
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