CID 16217941

1-boc-4-[3-(ethoxycarbonyl)phenyl]piperazine

Structural Information

Molecular Formula
C18H26N2O4
SMILES
CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C
InChI
InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3
InChIKey
CCLGNFZMWMCRCH-UHFFFAOYSA-N
Compound name
tert-butyl 4-(3-ethoxycarbonylphenyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

334.18927 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.196546 181.0
[M+Na]+ 357.178488 185.0
[M-H]- 333.181994 184.0
[M+NH4]+ 352.223093 191.8
[M+K]+ 373.152428 183.3
[M+H-H2O]+ 317.186530 172.0
[M+HCOO]- 379.187471 194.8
[M+CH3COO]- 393.203121 208.8
[M+Na-2H]- 355.163936 181.6
[M]+ 334.18872142 181.4
[M]- 334.18981858 181.4
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

patents stripe