CID 3064902

105996-46-1

Structural Information

Molecular Formula
C21H27ClNO2
SMILES
C[N+](C)(CC1=CC=CC=C1Cl)CC(COC2=CC=CC=C2CC=C)O
InChI
InChI=1S/C21H27ClNO2/c1-4-9-17-10-6-8-13-21(17)25-16-19(24)15-23(2,3)14-18-11-5-7-12-20(18)22/h4-8,10-13,19,24H,1,9,14-16H2,2-3H3/q+1
InChIKey
WAZKJDICVYUCGJ-UHFFFAOYSA-N
Compound name
(2-chlorophenyl)methyl-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.17303 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.18031 188.5
[M+Na]+ 383.16225 193.6
[M-H]- 359.16575 194.3
[M+NH4]+ 378.20685 201.5
[M+K]+ 399.13619 182.0
[M+H-H2O]+ 343.17029 183.7
[M+HCOO]- 405.17123 204.3
[M+CH3COO]- 419.18688 211.2
[M+Na-2H]- 381.14770 192.9
[M]+ 360.17248 191.6
[M]- 360.17358 191.6
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.