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 198.1
[M+Na]+ 440.20568 197.5
[M-H]- 416.20918 204.5
[M+NH4]+ 435.25028 200.7
[M+K]+ 456.17962 186.9
[M+H-H2O]+ 400.21372 188.0
[M+HCOO]- 462.21466 213.7
[M+CH3COO]- 476.23031 222.5
[M+Na-2H]- 438.19113 203.1
[M]+ 417.21591 190.0
[M]- 417.21701 190.0
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

patents stripe