CID 71306562

2-(4-iodophenyl)-2,3-dihydro-1h-naphtho[1,8-de][1,3,2]diazaborinine

Structural Information

Molecular Formula
C16H12BIN2
SMILES
B1(NC2=CC=CC3=C2C(=CC=C3)N1)C4=CC=C(C=C4)I
InChI
InChI=1S/C16H12BIN2/c18-13-9-7-12(8-10-13)17-19-14-5-1-3-11-4-2-6-15(20-17)16(11)14/h1-10,19-20H
InChIKey
NQGWFHDECZPRJA-UHFFFAOYSA-N
Compound name
3-(4-iodophenyl)-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

370.01382 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.02110 157.1
[M+Na]+ 393.00304 157.7
[M-H]- 369.00654 151.7
[M+NH4]+ 388.04764 166.9
[M+K]+ 408.97698 155.9
[M+H-H2O]+ 353.01108 144.5
[M+HCOO]- 415.01202 166.7
[M+CH3COO]- 429.02767 163.0
[M+Na-2H]- 390.98849 154.2
[M]+ 370.01327 149.8
[M]- 370.01437 149.8
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

No patent data available for this compound.