CID 3066632

110629-36-2

Structural Information

Molecular Formula
C26H30ClN5O2
SMILES
CC1=CC(=C(C(=N1)C)[N+](=O)[O-])NCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H30ClN5O2/c1-19-18-24(25(32(33)34)20(2)29-19)28-12-13-30-14-16-31(17-15-30)26(21-6-4-3-5-7-21)22-8-10-23(27)11-9-22/h3-11,18,26H,12-17H2,1-2H3,(H,28,29)
InChIKey
PPZCECQHUTWRJZ-UHFFFAOYSA-N
Compound name
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.2088 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.21608 217.6
[M+Na]+ 502.19802 219.3
[M-H]- 478.20152 224.2
[M+NH4]+ 497.24262 219.4
[M+K]+ 518.17196 207.4
[M+H-H2O]+ 462.20606 208.0
[M+HCOO]- 524.20700 227.8
[M+CH3COO]- 538.22265 235.1
[M+Na-2H]- 500.18347 218.6
[M]+ 479.20825 214.0
[M]- 479.20935 214.0
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.