CID 4135

Methylbenzethonium

Structural Information

Molecular Formula
C28H44NO2
SMILES
CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2
InChI
InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1
InChIKey
UQOOPIMXBSPVJI-UHFFFAOYSA-N
Compound name
benzyl-dimethyl-[2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

72
References

11418
Patents

426.33722 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.34450 212.2
[M+Na]+ 449.32644 215.0
[M-H]- 425.32994 219.0
[M+NH4]+ 444.37104 222.9
[M+K]+ 465.30038 205.9
[M+H-H2O]+ 409.33448 206.0
[M+HCOO]- 471.33542 229.3
[M+CH3COO]- 485.35107 231.5
[M+Na-2H]- 447.31189 217.8
[M]+ 426.33667 217.6
[M]- 426.33777 217.6
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