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

59
Patents

334.18927 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.19655 181.0
[M+Na]+ 357.17849 185.0
[M-H]- 333.18199 184.0
[M+NH4]+ 352.22309 191.8
[M+K]+ 373.15243 183.3
[M+H-H2O]+ 317.18653 172.0
[M+HCOO]- 379.18747 194.8
[M+CH3COO]- 393.20312 208.8
[M+Na-2H]- 355.16394 181.6
[M]+ 334.18872 181.4
[M]- 334.18982 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