CID 4107691

33586-37-7

Structural Information

Molecular Formula
C22H21B
SMILES
B1(C2=CC=CC=C2CC3=CC=CC=C31)C4=C(C=C(C=C4C)C)C
InChI
InChI=1S/C22H21B/c1-15-12-16(2)22(17(3)13-15)23-20-10-6-4-8-18(20)14-19-9-5-7-11-21(19)23/h4-13H,14H2,1-3H3
InChIKey
MXKISKWLZYHBDE-UHFFFAOYSA-N
Compound name
5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

296.17365 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18093 170.7
[M+Na]+ 319.16287 179.8
[M-H]- 295.16637 179.3
[M+NH4]+ 314.20747 188.5
[M+K]+ 335.13681 172.8
[M+H-H2O]+ 279.17091 161.9
[M+HCOO]- 341.17185 190.0
[M+CH3COO]- 355.18750 182.5
[M+Na-2H]- 317.14832 175.4
[M]+ 296.17310 170.4
[M]- 296.17420 170.4
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