CID 66545137

Tert-butyl 4-[(2-amino-3-methylphenyl)carbonyl]piperazine-1-carboxylate

Structural Information

Molecular Formula
C17H25N3O3
SMILES
CC1=C(C(=CC=C1)C(=O)N2CCN(CC2)C(=O)OC(C)(C)C)N
InChI
InChI=1S/C17H25N3O3/c1-12-6-5-7-13(14(12)18)15(21)19-8-10-20(11-9-19)16(22)23-17(2,3)4/h5-7H,8-11,18H2,1-4H3
InChIKey
JCPPMIIBBRGUAW-UHFFFAOYSA-N
Compound name
tert-butyl 4-(2-amino-3-methylbenzoyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.1896 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.19688 178.5
[M+Na]+ 342.17882 183.2
[M-H]- 318.18232 181.6
[M+NH4]+ 337.22342 189.7
[M+K]+ 358.15276 180.7
[M+H-H2O]+ 302.18686 169.9
[M+HCOO]- 364.18780 192.8
[M+CH3COO]- 378.20345 209.5
[M+Na-2H]- 340.16427 178.2
[M]+ 319.18905 175.8
[M]- 319.19015 175.8
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.