CID 3017877

68740-15-8

Structural Information

Molecular Formula
C25H28N4O2
SMILES
CNC1=C(C=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C25H28N4O2/c1-26-23-13-12-20(18-24(23)29(30)31)19-27-14-16-28(17-15-27)25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25-26H,14-17,19H2,1H3
InChIKey
WWXFIBXWRNTLTE-UHFFFAOYSA-N
Compound name
4-[(4-benzhydrylpiperazin-1-yl)methyl]-N-methyl-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

416.22122 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.228496 200.4
[M+Na]+ 439.210438 200.5
[M-H]- 415.213944 208.4
[M+NH4]+ 434.255043 204.8
[M+K]+ 455.184378 190.0
[M+H-H2O]+ 399.218480 191.3
[M+HCOO]- 461.219421 217.1
[M+CH3COO]- 475.235071 223.8
[M+Na-2H]- 437.195886 203.7
[M]+ 416.22067142 192.8
[M]- 416.22176858 192.8
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

patents stripe