CID 3066273

4-carboxy-1-methyl-1-(3-phenylpropyl)piperazinium bromide ethyl ester

Structural Information

Molecular Formula
C17H27N2O2
SMILES
CCOC(=O)N1CC[N+](CC1)(C)CCCC2=CC=CC=C2
InChI
InChI=1S/C17H27N2O2/c1-3-21-17(20)18-11-14-19(2,15-12-18)13-7-10-16-8-5-4-6-9-16/h4-6,8-9H,3,7,10-15H2,1-2H3/q+1
InChIKey
QVJDYJCASAUOSA-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-4-(3-phenylpropyl)piperazin-4-ium-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.20724 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.21452 172.3
[M+Na]+ 314.19646 176.1
[M-H]- 290.19996 175.1
[M+NH4]+ 309.24106 186.6
[M+K]+ 330.17040 167.5
[M+H-H2O]+ 274.20450 165.8
[M+HCOO]- 336.20544 187.8
[M+CH3COO]- 350.22109 193.9
[M+Na-2H]- 312.18191 177.3
[M]+ 291.20669 169.4
[M]- 291.20779 169.4
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.