CID 55703

87415-53-0

Structural Information

Molecular Formula
C22H25BrNO2
SMILES
C[N+](C)(CC1=CC=CC=C1Br)CC(COC2=CC=CC3=CC=CC=C32)O
InChI
InChI=1S/C22H25BrNO2/c1-24(2,14-18-9-4-6-12-21(18)23)15-19(25)16-26-22-13-7-10-17-8-3-5-11-20(17)22/h3-13,19,25H,14-16H2,1-2H3/q+1
InChIKey
JJRQVZHMFUFAKY-UHFFFAOYSA-N
Compound name
(2-bromophenyl)methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.10687 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.11415 197.8
[M+Na]+ 437.09609 205.0
[M-H]- 413.09959 206.8
[M+NH4]+ 432.14069 212.2
[M+K]+ 453.07003 187.7
[M+H-H2O]+ 397.10413 197.7
[M+HCOO]- 459.10507 214.6
[M+CH3COO]- 473.12072 217.2
[M+Na-2H]- 435.08154 205.3
[M]+ 414.10632 216.9
[M]- 414.10742 216.9
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.