CID 25260

Dibutyl(3-(2-(alpha-hydroxybenzyl)phenoxy)propyl)methylammonium iodide

Structural Information

Molecular Formula
C25H38NO2
SMILES
CCCC[N+](C)(CCCC)CCCOC1=CC=CC=C1C(C2=CC=CC=C2)O
InChI
InChI=1S/C25H38NO2/c1-4-6-18-26(3,19-7-5-2)20-13-21-28-24-17-12-11-16-23(24)25(27)22-14-9-8-10-15-22/h8-12,14-17,25,27H,4-7,13,18-21H2,1-3H3/q+1
InChIKey
ZPXOCHWGBGUOFH-UHFFFAOYSA-N
Compound name
dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.29025 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.29753 201.7
[M+Na]+ 407.27947 203.2
[M-H]- 383.28297 206.6
[M+NH4]+ 402.32407 212.6
[M+K]+ 423.25341 193.0
[M+H-H2O]+ 367.28751 195.1
[M+HCOO]- 429.28845 220.5
[M+CH3COO]- 443.30410 219.3
[M+Na-2H]- 405.26492 205.2
[M]+ 384.28970 204.2
[M]- 384.29080 204.2
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.