CID 111719

Piperazine, 1-benzoyl-4-(2,5-bis(1-methylethoxy)-4-nitrophenyl)-

Structural Information

Molecular Formula
C23H29N3O5
SMILES
CC(C)OC1=CC(=C(C=C1N2CCN(CC2)C(=O)C3=CC=CC=C3)OC(C)C)[N+](=O)[O-]
InChI
InChI=1S/C23H29N3O5/c1-16(2)30-21-15-20(26(28)29)22(31-17(3)4)14-19(21)24-10-12-25(13-11-24)23(27)18-8-6-5-7-9-18/h5-9,14-17H,10-13H2,1-4H3
InChIKey
IWWDKAGTBGEQKT-UHFFFAOYSA-N
Compound name
[4-[4-nitro-2,5-di(propan-2-yloxy)phenyl]piperazin-1-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.21072 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.21800 202.5
[M+Na]+ 450.19994 203.7
[M-H]- 426.20344 208.3
[M+NH4]+ 445.24454 207.6
[M+K]+ 466.17388 196.9
[M+H-H2O]+ 410.20798 195.4
[M+HCOO]- 472.20892 216.7
[M+CH3COO]- 486.22457 224.3
[M+Na-2H]- 448.18539 201.5
[M]+ 427.21017 200.2
[M]- 427.21127 200.2
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.