CID 5466119

Nsc676531

Structural Information

Molecular Formula
C11H10B10O3
SMILES
B12B3B1B4B5B6B2B3B6C7(B5C47C)COC8=CC=C(C=C8)C(=O)O
InChI
InChI=1S/C11H10B10O3/c1-10-11(6-24-8-4-2-7(3-5-8)9(22)23)12(10)15-13(10)16-19-18-14(11)17(15)20(18)21(16)19/h2-5H,6H2,1H3,(H,22,23)
InChIKey
XOMZJPHKLQYYPW-UHFFFAOYSA-N
Compound name
4-[(4-methyl-1,3,5,6,7,8,9,10,11,12-decaboraheptacyclo[5.5.0.02,4.03,6.05,10.08,12.09,11]dodecan-2-yl)methoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.15604 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16332 174.7
[M+Na]+ 323.14526 179.4
[M-H]- 299.14876 180.3
[M+NH4]+ 318.18986 173.8
[M+K]+ 339.11920 181.1
[M+H-H2O]+ 283.15330 163.4
[M+HCOO]- 345.15424 177.6
[M+CH3COO]- 359.16989 179.7
[M+Na-2H]- 321.13071 175.4
[M]+ 300.15549 199.2
[M]- 300.15659 199.2
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.