CID 208913

1-piperazineethanamine, n-(2,6-dimethyl-3-nitro-4-pyridinyl)-4-(diphenylmethyl)-, trihydrochloride

Structural Information

Molecular Formula
C26H31N5O2
SMILES
CC1=CC(=C(C(=N1)C)[N+](=O)[O-])NCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C26H31N5O2/c1-20-19-24(25(31(32)33)21(2)28-20)27-13-14-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19,26H,13-18H2,1-2H3,(H,27,28)
InChIKey
QMCHYTVPUAJEMM-UHFFFAOYSA-N
Compound name
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

445.24777 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.25505 209.4
[M+Na]+ 468.23699 209.8
[M-H]- 444.24049 216.2
[M+NH4]+ 463.28159 211.5
[M+K]+ 484.21093 198.8
[M+H-H2O]+ 428.24503 199.4
[M+HCOO]- 490.24597 224.3
[M+CH3COO]- 504.26162 230.5
[M+Na-2H]- 466.22244 211.9
[M]+ 445.24722 202.8
[M]- 445.24832 202.8
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