CID 103100

Benzyldodecylbis(2-hydroxypropyl)ammonium chloride

Structural Information

Molecular Formula
C25H46NO2
SMILES
CCCCCCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O
InChI
InChI=1S/C25H46NO2/c1-4-5-6-7-8-9-10-11-12-16-19-26(20-23(2)27,21-24(3)28)22-25-17-14-13-15-18-25/h13-15,17-18,23-24,27-28H,4-12,16,19-22H2,1-3H3/q+1
InChIKey
OCENGNGWYUBTKD-UHFFFAOYSA-N
Compound name
benzyl-dodecyl-bis(2-hydroxypropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

392.35284 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.36012 204.9
[M+Na]+ 415.34206 214.0
[M+NH4]+ 410.38666 211.3
[M+K]+ 431.31600 207.0
[M-H]- 391.34556 207.2
[M+Na-2H]- 413.32751 208.0
[M]+ 392.35229 207.1
[M]- 392.35339 207.1
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

patents stripe