CID 3045665

61015-44-9

Structural Information

Molecular Formula
C16H24FN2O2
SMILES
CCOC(=O)CC[N+]1(CCN(CC1)C2=CC=CC=C2F)C
InChI
InChI=1S/C16H24FN2O2/c1-3-21-16(20)8-11-19(2)12-9-18(10-13-19)15-7-5-4-6-14(15)17/h4-7H,3,8-13H2,1-2H3/q+1
InChIKey
IRFVIOAMRKHPHO-UHFFFAOYSA-N
Compound name
ethyl 3-[4-(2-fluorophenyl)-1-methylpiperazin-1-ium-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1822 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.18948 169.8
[M+Na]+ 318.17142 175.0
[M-H]- 294.17492 171.7
[M+NH4]+ 313.21602 184.1
[M+K]+ 334.14536 166.1
[M+H-H2O]+ 278.17946 162.8
[M+HCOO]- 340.18040 184.6
[M+CH3COO]- 354.19605 195.4
[M+Na-2H]- 316.15687 174.1
[M]+ 295.18165 165.9
[M]- 295.18275 165.9
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.