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 207.6
[M+Na]+ 415.34206 206.5
[M-H]- 391.34556 207.2
[M+NH4]+ 410.38666 217.8
[M+K]+ 431.31600 196.5
[M+H-H2O]+ 375.35010 202.2
[M+HCOO]- 437.35104 222.6
[M+CH3COO]- 451.36669 220.6
[M+Na-2H]- 413.32751 207.8
[M]+ 392.35229 210.0
[M]- 392.35339 210.0
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

patents stripe