CID 11704019

An0128

Structural Information

Molecular Formula
C20H16BCl2NO3
SMILES
B(C1=CC(=C(C=C1)C)Cl)(C2=CC(=C(C=C2)C)Cl)OC(=O)C3=C(C=CC=N3)O
InChI
InChI=1S/C20H16BCl2NO3/c1-12-5-7-14(10-16(12)22)21(15-8-6-13(2)17(23)11-15)27-20(26)19-18(25)4-3-9-24-19/h3-11,25H,1-2H3
InChIKey
ZTLSOLUCMQEGEA-UHFFFAOYSA-N
Compound name
bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

70
Patents

399.06003 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.06731 191.0
[M+Na]+ 422.04925 208.8
[M+NH4]+ 417.09385 198.6
[M+K]+ 438.02319 199.8
[M-H]- 398.05275 196.4
[M+Na-2H]- 420.03470 200.5
[M]+ 399.05948 195.9
[M]- 399.06058 195.9
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