CID 42045

Dimethyl(2-hydroxyethyl)nonylammonium bromide benzilate

Structural Information

Molecular Formula
C27H40NO3
SMILES
CCCCCCCCC[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O
InChI
InChI=1S/C27H40NO3/c1-4-5-6-7-8-9-16-21-28(2,3)22-23-31-26(29)27(30,24-17-12-10-13-18-24)25-19-14-11-15-20-25/h10-15,17-20,30H,4-9,16,21-23H2,1-3H3/q+1
InChIKey
BKIJCKZIEMUIPK-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-dimethyl-nonylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3008 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.30808 212.1
[M+Na]+ 449.29002 212.4
[M-H]- 425.29352 216.6
[M+NH4]+ 444.33462 221.0
[M+K]+ 465.26396 202.4
[M+H-H2O]+ 409.29806 205.4
[M+HCOO]- 471.29900 229.0
[M+CH3COO]- 485.31465 224.8
[M+Na-2H]- 447.27547 216.7
[M]+ 426.30025 215.0
[M]- 426.30135 215.0
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.