CID 21423

Trihexyl borate

Structural Information

Molecular Formula
C18H39BO3
SMILES
B(OCCCCCC)(OCCCCCC)OCCCCCC
InChI
InChI=1S/C18H39BO3/c1-4-7-10-13-16-20-19(21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3
InChIKey
KDQYHGMMZKMQAA-UHFFFAOYSA-N
Compound name
trihexyl borate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1802
Patents

314.29922 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.30650 186.2
[M+Na]+ 337.28844 187.8
[M-H]- 313.29194 184.0
[M+NH4]+ 332.33304 201.0
[M+K]+ 353.26238 186.2
[M+H-H2O]+ 297.29648 178.9
[M+HCOO]- 359.29742 205.5
[M+CH3COO]- 373.31307 212.2
[M+Na-2H]- 335.27389 185.3
[M]+ 314.29867 196.2
[M]- 314.29977 196.2
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