CID 53384413

927384-44-9

Structural Information

Molecular Formula
C16H12BBrN2
SMILES
B1(NC2=CC=CC3=C2C(=CC=C3)N1)C4=CC=C(C=C4)Br
InChI
InChI=1S/C16H12BBrN2/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
NKGYQJVDGSWXFR-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-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

9
Patents

322.02768 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.03496 167.4
[M+Na]+ 345.01690 177.6
[M-H]- 321.02040 172.0
[M+NH4]+ 340.06150 183.4
[M+K]+ 360.99084 163.2
[M+H-H2O]+ 305.02494 165.6
[M+HCOO]- 367.02588 179.8
[M+CH3COO]- 381.04153 178.7
[M+Na-2H]- 343.00235 175.9
[M]+ 322.02713 181.2
[M]- 322.02823 181.2
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