CID 3066638

1-piperazineethanamine, 4-(diphenylmethyl)-n-(3-nitro-4-pyridinyl)-, hydrochloride, hydrate (1:3:1)

Structural Information

Molecular Formula
C24H27N5O2
SMILES
C1CN(CCN1CCNC2=C(C=NC=C2)[N+](=O)[O-])C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C24H27N5O2/c30-29(31)23-19-25-12-11-22(23)26-13-14-27-15-17-28(18-16-27)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,19,24H,13-18H2,(H,25,26)
InChIKey
SZAUXESEEKXQNE-UHFFFAOYSA-N
Compound name
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3-nitropyridin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.21646 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.22374 199.7
[M+Na]+ 440.20568 214.2
[M+NH4]+ 435.25028 206.2
[M+K]+ 456.17962 208.0
[M-H]- 416.20918 208.4
[M+Na-2H]- 438.19113 210.6
[M]+ 417.21591 204.0
[M]- 417.21701 204.0
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.