CID 28818961

Tert-butyl n-{4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]phenyl}carbamate

Structural Information

Molecular Formula
C18H25N3O4
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)CC(=O)N2CCN(CC2)C=O
InChI
InChI=1S/C18H25N3O4/c1-18(2,3)25-17(24)19-15-6-4-14(5-7-15)12-16(23)21-10-8-20(13-22)9-11-21/h4-7,13H,8-12H2,1-3H3,(H,19,24)
InChIKey
WYVUZRZEPKMPFX-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.1845 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.19178 183.7
[M+Na]+ 370.17372 187.0
[M-H]- 346.17722 186.6
[M+NH4]+ 365.21832 193.4
[M+K]+ 386.14766 184.7
[M+H-H2O]+ 330.18176 174.3
[M+HCOO]- 392.18270 198.6
[M+CH3COO]- 406.19835 213.1
[M+Na-2H]- 368.15917 184.8
[M]+ 347.18395 182.6
[M]- 347.18505 182.6
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.