CID 3065861

4-carboxy-1-methyl-1-(2-thenyl)piperazinium chloride ethyl ester

Structural Information

Molecular Formula
C13H21N2O2S
SMILES
CCOC(=O)N1CC[N+](CC1)(C)CC2=CC=CS2
InChI
InChI=1S/C13H21N2O2S/c1-3-17-13(16)14-6-8-15(2,9-7-14)11-12-5-4-10-18-12/h4-5,10H,3,6-9,11H2,1-2H3/q+1
InChIKey
MRZBKPULJDOGBE-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.1324 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13968 159.9
[M+Na]+ 292.12162 165.8
[M-H]- 268.12512 163.6
[M+NH4]+ 287.16622 177.8
[M+K]+ 308.09556 157.8
[M+H-H2O]+ 252.12966 155.4
[M+HCOO]- 314.13060 172.7
[M+CH3COO]- 328.14625 185.6
[M+Na-2H]- 290.10707 162.0
[M]+ 269.13185 158.6
[M]- 269.13295 158.6
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.