CID 3066630

1-piperazineethanamine, n-(2,6-dimethyl-3-nitro-4-pyridinyl)-4-(diphenylmethyl)-n-methyl-, hydrochloride, hydrate (1:3:1)

Structural Information

Molecular Formula
C27H33N5O2
SMILES
CC1=CC(=NC(=C1[N+](=O)[O-])C)N(C)CCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H33N5O2/c1-21-20-25(28-22(2)26(21)32(33)34)29(3)14-15-30-16-18-31(19-17-30)27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,20,27H,14-19H2,1-3H3
InChIKey
JUCOYHNWFZPEFR-UHFFFAOYSA-N
Compound name
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-N,4,6-trimethyl-5-nitropyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.26343 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.270706 213.8
[M+Na]+ 482.252648 213.9
[M-H]- 458.256154 221.9
[M+NH4]+ 477.297253 215.9
[M+K]+ 498.226588 204.1
[M+H-H2O]+ 442.260690 203.4
[M+HCOO]- 504.261631 228.8
[M+CH3COO]- 518.277281 236.5
[M+Na-2H]- 480.238096 215.1
[M]+ 459.26288142 208.7
[M]- 459.26397858 208.7
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.