CID 71306576

2-(6-chloropyridin-3-yl)-2,3-dihydro-1h-naphtho[1,8-de][1,3,2]diazaborinine

Structural Information

Molecular Formula
C15H11BClN3
SMILES
B1(NC2=CC=CC3=C2C(=CC=C3)N1)C4=CN=C(C=C4)Cl
InChI
InChI=1S/C15H11BClN3/c17-14-8-7-11(9-18-14)16-19-12-5-1-3-10-4-2-6-13(20-16)15(10)12/h1-9,19-20H
InChIKey
LOOOVWTVEWTQCX-UHFFFAOYSA-N
Compound name
3-(6-chloropyridin-3-yl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.07346 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08074 161.2
[M+Na]+ 302.06268 170.4
[M-H]- 278.06618 161.6
[M+NH4]+ 297.10728 174.6
[M+K]+ 318.03662 161.3
[M+H-H2O]+ 262.07072 151.6
[M+HCOO]- 324.07166 169.9
[M+CH3COO]- 338.08731 170.7
[M+Na-2H]- 300.04813 169.4
[M]+ 279.07291 158.5
[M]- 279.07401 158.5
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

No patent data available for this compound.