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]+ 460.27071 213.8
[M+Na]+ 482.25265 213.9
[M-H]- 458.25615 221.9
[M+NH4]+ 477.29725 215.9
[M+K]+ 498.22659 204.1
[M+H-H2O]+ 442.26069 203.4
[M+HCOO]- 504.26163 228.8
[M+CH3COO]- 518.27728 236.5
[M+Na-2H]- 480.23810 215.1
[M]+ 459.26288 208.7
[M]- 459.26398 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.