CID 22219933

Rac-tert-butyl (3r,5s)-4-(carboxy)-3,5-dimethylpiperazine-1-carboxylate

Structural Information

Molecular Formula
C12H21ClN2O3
SMILES
CC1CN(CC(N1C(=O)Cl)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H21ClN2O3/c1-8-6-14(11(17)18-12(3,4)5)7-9(2)15(8)10(13)16/h8-9H,6-7H2,1-5H3
InChIKey
XQYJANFHPUJZBR-UHFFFAOYSA-N
Compound name
tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

276.12408 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.13136 161.7
[M+Na]+ 299.11330 169.0
[M-H]- 275.11680 162.4
[M+NH4]+ 294.15790 176.8
[M+K]+ 315.08724 166.9
[M+H-H2O]+ 259.12134 156.0
[M+HCOO]- 321.12228 171.4
[M+CH3COO]- 335.13793 198.0
[M+Na-2H]- 297.09875 161.7
[M]+ 276.12353 163.5
[M]- 276.12463 163.5
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

patents stripe