CID 564689

9-borabicyclo[3.3.1]nonane, 9-(2,6,6-trimethylbicyclo[3.1.1]hept-3-yl)-

Structural Information

Molecular Formula
C18H31B
SMILES
B1(C2CCCC1CCC2)C3CC4CC(C3C)C4(C)C
InChI
InChI=1S/C18H31B/c1-12-16-10-13(18(16,2)3)11-17(12)19-14-6-4-7-15(19)9-5-8-14/h12-17H,4-11H2,1-3H3
InChIKey
VCDGSBJCRYTLNU-UHFFFAOYSA-N
Compound name
9-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)-9-borabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

262
Patents

258.2519 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.25918 170.4
[M+Na]+ 281.24112 171.9
[M-H]- 257.24462 170.2
[M+NH4]+ 276.28572 188.1
[M+K]+ 297.21506 170.0
[M+H-H2O]+ 241.24916 159.1
[M+HCOO]- 303.25010 174.2
[M+CH3COO]- 317.26575 177.6
[M+Na-2H]- 279.22657 174.1
[M]+ 258.25135 174.7
[M]- 258.25245 174.7
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