CID 24845429

Dtxsid901000828

Structural Information

Molecular Formula
C15H20Cl2NO2
SMILES
CC[N+]1=C(CCC1)CCOC2=C(C(=CC(=C2)Cl)Cl)OC
InChI
InChI=1S/C15H20Cl2NO2/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2/h9-10H,3-8H2,1-2H3/q+1
InChIKey
RWCZUTORAZYHPM-UHFFFAOYSA-N
Compound name
5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0871 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09438 173.6
[M+Na]+ 339.07632 182.7
[M-H]- 315.07982 178.3
[M+NH4]+ 334.12092 190.0
[M+K]+ 355.05026 171.7
[M+H-H2O]+ 299.08436 169.7
[M+HCOO]- 361.08530 185.7
[M+CH3COO]- 375.10095 198.1
[M+Na-2H]- 337.06177 175.5
[M]+ 316.08655 178.8
[M]- 316.08765 178.8
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.