CID 479963

Chembl1177972

Structural Information

Molecular Formula
C12H26NO3
SMILES
C[N+]1(CCCC1)CCOCCOCCOC
InChI
InChI=1S/C12H26NO3/c1-13(5-3-4-6-13)7-8-15-11-12-16-10-9-14-2/h3-12H2,1-2H3/q+1
InChIKey
KCAISQRZFPTKMH-UHFFFAOYSA-N
Compound name
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methylpyrrolidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

232.19127 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.19855 155.8
[M+Na]+ 255.18049 160.4
[M-H]- 231.18399 156.9
[M+NH4]+ 250.22509 175.9
[M+K]+ 271.15443 154.4
[M+H-H2O]+ 215.18853 152.2
[M+HCOO]- 277.18947 176.1
[M+CH3COO]- 291.20512 182.9
[M+Na-2H]- 253.16594 161.8
[M]+ 232.19072 157.9
[M]- 232.19182 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe