CID 9847377

Rec 15/3079

Structural Information

Molecular Formula
C26H34N4O4
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=C3[N+](=O)[O-])C(=O)C4CCCCC4
InChI
InChI=1S/C26H34N4O4/c1-34-25-14-8-7-13-24(25)28-18-15-27(16-19-28)17-20-29(26(31)21-9-3-2-4-10-21)22-11-5-6-12-23(22)30(32)33/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
InChIKey
HVMKWKIPLGPYAR-UHFFFAOYSA-N
Compound name
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-(2-nitrophenyl)cyclohexanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

466.258 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.26528 212.3
[M+Na]+ 489.24722 208.9
[M-H]- 465.25072 220.2
[M+NH4]+ 484.29182 214.7
[M+K]+ 505.22116 201.2
[M+H-H2O]+ 449.25526 202.6
[M+HCOO]- 511.25620 225.3
[M+CH3COO]- 525.27185 233.8
[M+Na-2H]- 487.23267 211.9
[M]+ 466.25745 203.8
[M]- 466.25855 203.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe