CID 2809831

Ccg-48298

Structural Information

Molecular Formula
C22H28N4O3
SMILES
CC(C)CC1=CC=C(C=C1)C(=O)C(C)N2CCN(CC2)C3=NC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H28N4O3/c1-16(2)14-18-4-6-19(7-5-18)22(27)17(3)24-10-12-25(13-11-24)21-9-8-20(15-23-21)26(28)29/h4-9,15-17H,10-14H2,1-3H3
InChIKey
ZRMFWGOXTHGMOK-UHFFFAOYSA-N
Compound name
1-[4-(2-methylpropyl)phenyl]-2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

396.21616 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.223436 195.7
[M+Na]+ 419.205378 196.8
[M-H]- 395.208884 199.9
[M+NH4]+ 414.249983 200.5
[M+K]+ 435.179318 188.4
[M+H-H2O]+ 379.213420 188.1
[M+HCOO]- 441.214361 208.6
[M+CH3COO]- 455.230011 219.4
[M+Na-2H]- 417.190826 195.9
[M]+ 396.21561142 190.5
[M]- 396.21670858 190.5
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.